14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C49H59N11O7 — CID 156535434

About 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 156535434) has the molecular formula C49H59N11O7 and a molecular weight of 914.08 g/mol. Its IUPAC name is 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 156535434
• Molecular Formula: C49H59N11O7
• Molecular Weight: 914.08 g/mol
• Exact Mass: 913.46
• IUPAC Name: 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: Cc1nc(-c2ccc3c(c2)CCC32CC2)nc(C)c1C(=O)NC(CCN)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C49H59N11O7/c1-27-41(28(2)56-43(55-27)33-6-8-36-31(25-33)11-13-49(36)14-15-49)46(63)58-37(12-16-50)48(65)60(4)42-32-7-10-40(67-22-19-53)35(26-32)34-23-30(5-9-39(34)66-21-18-52)24-38(45(62)54-20-17-51)59-44(61)29(3)57-47(42)64/h5-10,23,25-26,29,37-38,42H,11-16,18-22,24,50,52-53H2,1-4H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)
• InChIKey: JQRHLPWDJOCBDZ-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 282.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.08
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 156535434) is 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is Cc1nc(-c2ccc3c(c2)CCC32CC2)nc(C)c1C(=O)NC(CCN)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is JQRHLPWDJOCBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N11O7/c1-27-41(28(2)56-43(55-27)33-6-8-36-31(25-33)11-13-49(36)14-15-49)46(63)58-37(12-16-50)48(65)60(4)42-32-7-10-40(67-22-19-53)35(26-32)34-23-30(5-9-39(34)66-21-18-52)24-38(45(62)54-20-17-51)59-44(61)29(3)57-47(42)64/h5-10,23,25-26,29,37-38,42H,11-16,18-22,24,50,52-53H2,1-4H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61).

What are the key properties of 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 914.08 g/mol, XLogP of 1.91, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-amino-2-[(4,6-dimethyl-2-spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-ylpyrimidine-5-carbonyl)amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 156535434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).