2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide

C30H42N6O2S — CID 70823313

IUPAC2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(C(=O)NCCN2CCCC2)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C30H42N6O2S/c1-21(2)30-33-24(20-39-30)26(29(37)32-11-16-34-12-5-6-13-34)35-14-8-15-36(18-17-35)27-25-23(9-7-10-31-25)19-22(3)28(27)38-4/h7,9-10,19-21,26H,5-6,8,11-18H2,1-4H3,(H,32,37)
InChIKeyIHHHORPPPDNZFD-UHFFFAOYSA-N
MW550.77 g/mol
LogP4.60
Rot. Bonds9

About 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 70823313) has the molecular formula C30H42N6O2S and a molecular weight of 550.77 g/mol. Its IUPAC name is 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID70823313
Molecular FormulaC30H42N6O2S
Molecular Weight550.77 g/mol
Exact Mass550.31
IUPAC Name2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(C(=O)NCCN2CCCC2)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C30H42N6O2S/c1-21(2)30-33-24(20-39-30)26(29(37)32-11-16-34-12-5-6-13-34)35-14-8-15-36(18-17-35)27-25-23(9-7-10-31-25)19-22(3)28(27)38-4/h7,9-10,19-21,26H,5-6,8,11-18H2,1-4H3,(H,32,37)
InChIKeyIHHHORPPPDNZFD-UHFFFAOYSA-N
XLogP4.60
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.77
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 70823313) is 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide is COc1c(C)cc2cccnc2c1N1CCCN(C(C(=O)NCCN2CCCC2)c2csc(C(C)C)n2)CC1.
What is the InChIKey of 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is IHHHORPPPDNZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O2S/c1-21(2)30-33-24(20-39-30)26(29(37)32-11-16-34-12-5-6-13-34)35-14-8-15-36(18-17-35)27-25-23(9-7-10-31-25)19-22(3)28(27)38-4/h7,9-10,19-21,26H,5-6,8,11-18H2,1-4H3,(H,32,37).
What are the key properties of 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 550.77 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 70823313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).