12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C39H39N7O2 — CID 4728782

IUPAC12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(c6nc7ccccc7nc64)C5(C)C)n3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C39H39N7O2/c1-34(2)36(5)18-20-38(34,30-28(36)40-22-12-7-9-14-24(22)42-30)32(47)45-26-16-11-17-27(44-26)46-33(48)39-21-19-37(6,35(39,3)4)29-31(39)43-25-15-10-8-13-23(25)41-29/h7-17H,18-21H2,1-6H3,(H2,44,45,46,47,48)
InChIKeyZNVRZKFTNLMSHC-UHFFFAOYSA-N
MW637.79 g/mol
LogP6.90
Rot. Bonds4

About 12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 4728782) has the molecular formula C39H39N7O2 and a molecular weight of 637.79 g/mol. Its IUPAC name is 12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

Compound Name12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID4728782
Molecular FormulaC39H39N7O2
Molecular Weight637.79 g/mol
Exact Mass637.32
IUPAC Name12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(c6nc7ccccc7nc64)C5(C)C)n3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C39H39N7O2/c1-34(2)36(5)18-20-38(34,30-28(36)40-22-12-7-9-14-24(22)42-30)32(47)45-26-16-11-17-27(44-26)46-33(48)39-21-19-37(6,35(39,3)4)29-31(39)43-25-15-10-8-13-23(25)41-29/h7-17H,18-21H2,1-6H3,(H2,44,45,46,47,48)
InChIKeyZNVRZKFTNLMSHC-UHFFFAOYSA-N
XLogP6.90
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The IUPAC name of 12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 4728782) is 12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.
What is the SMILES notation for 12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The canonical SMILES for 12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(c6nc7ccccc7nc64)C5(C)C)n3)(c3nc4ccccc4nc31)C2(C)C.
What is the InChIKey of 12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is ZNVRZKFTNLMSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O2/c1-34(2)36(5)18-20-38(34,30-28(36)40-22-12-7-9-14-24(22)42-30)32(47)45-26-16-11-17-27(44-26)46-33(48)39-21-19-37(6,35(39,3)4)29-31(39)43-25-15-10-8-13-23(25)41-29/h7-17H,18-21H2,1-6H3,(H2,44,45,46,47,48).
What are the key properties of 12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 637.79 g/mol, XLogP of 6.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 4728782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).