methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate

C111H151N21O12S2 — CID 159579012

About methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate

methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 159579012) has the molecular formula C111H151N21O12S2 and a molecular weight of 2035.70 g/mol. Its IUPAC name is methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 159579012
• Molecular Formula: C111H151N21O12S2
• Molecular Weight: 2035.70 g/mol
• Exact Mass: 2034.13
• IUPAC Name: methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
• SMILES: C.C.COCCNC(=O)CC(c1ccn(-c2ccccc2)n1)N1CCCN(c2c(OC)ccc3cccnc23)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(C)=O)c2csc(N3CCOCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(CC2CCN(C(=O)OC(C)C)CC2)CC1.Cc1cc2cccnc2c(N2CCCN(Cc3csc(N4CCOCC4)n3)CC2)c1OCC(=O)NC(C)C
• InChI: InChI=1S/C30H36N6O3.C28H38N6O3S.C26H33N5O3S.C25H36N4O3.2CH4/c1-38-21-15-31-28(37)22-26(25-13-18-36(33-25)24-9-4-3-5-10-24)34-16-7-17-35(20-19-34)30-27(39-2)12-11-23-8-6-14-32-29(23)30;1-20(2)30-24(35)18-37-27-21(3)16-22-6-4-7-29-25(22)26(27)33-9-5-8-32(10-11-33)17-23-19-38-28(31-23)34-12-14-36-15-13-34;1-19(32)17-22(21-18-35-26(28-21)31-13-15-34-16-14-31)29-9-4-10-30(12-11-29)25-23(33-2)7-6-20-5-3-8-27-24(20)25;1-19(2)32-25(30)29-14-9-20(10-15-29)18-27-12-5-13-28(17-16-27)24-22(31-3)8-7-21-6-4-11-26-23(21)24;;/h3-6,8-14,18,26H,7,15-17,19-22H2,1-2H3,(H,31,37);4,6-7,16,19-20H,5,8-15,17-18H2,1-3H3,(H,30,35);3,5-8,18,22H,4,9-17H2,1-2H3;4,6-8,11,19-20H,5,9-10,12-18H2,1-3H3;2*1H4
• InChIKey: MITRKUIJUKYDTR-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 296.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.70
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate (CID 159579012) is methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate is C.C.COCCNC(=O)CC(c1ccn(-c2ccccc2)n1)N1CCCN(c2c(OC)ccc3cccnc23)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(C)=O)c2csc(N3CCOCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(CC2CCN(C(=O)OC(C)C)CC2)CC1.Cc1cc2cccnc2c(N2CCCN(Cc3csc(N4CCOCC4)n3)CC2)c1OCC(=O)NC(C)C.

What is the InChIKey of methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is MITRKUIJUKYDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3.C28H38N6O3S.C26H33N5O3S.C25H36N4O3.2CH4/c1-38-21-15-31-28(37)22-26(25-13-18-36(33-25)24-9-4-3-5-10-24)34-16-7-17-35(20-19-34)30-27(39-2)12-11-23-8-6-14-32-29(23)30;1-20(2)30-24(35)18-37-27-21(3)16-22-6-4-7-29-25(22)26(27)33-9-5-8-32(10-11-33)17-23-19-38-28(31-23)34-12-14-36-15-13-34;1-19(32)17-22(21-18-35-26(28-21)31-13-15-34-16-14-31)29-9-4-10-30(12-11-29)25-23(33-2)7-6-20-5-3-8-27-24(20)25;1-19(2)32-25(30)29-14-9-20(10-15-29)18-27-12-5-13-28(17-16-27)24-22(31-3)8-7-21-6-4-11-26-23(21)24;;/h3-6,8-14,18,26H,7,15-17,19-22H2,1-2H3,(H,31,37);4,6-7,16,19-20H,5,8-15,17-18H2,1-3H3,(H,30,35);3,5-8,18,22H,4,9-17H2,1-2H3;4,6-8,11,19-20H,5,9-10,12-18H2,1-3H3;2*1H4.

What are the key properties of methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?

methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 2035.70 g/mol, XLogP of 16.34, 30 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for methane;N-(2-methoxyethyl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)butan-2-one;2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-N-propan-2-ylacetamide;propan-2-yl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 159579012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).