N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C39H35N7O4 — CID 137384682

IUPACN-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)oc4-c4ncccc43)cc2)c1
InChIInChI=1S/C39H35N7O4/c1-24-19-28(36(41-21-24)45-22-39(23-45)13-17-49-18-14-39)37(47)42-27-10-8-25(9-11-27)38(48)46-16-12-26-20-32(35-43-29-5-2-3-6-30(29)44-35)50-34(26)33-31(46)7-4-15-40-33/h2-11,15,19-21H,12-14,16-18,22-23H2,1H3,(H,42,47)(H,43,44)
InChIKeyBBALFDAHLIZQNF-UHFFFAOYSA-N
MW665.75 g/mol
LogP6.66
Rot. Bonds5

About N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 137384682) has the molecular formula C39H35N7O4 and a molecular weight of 665.75 g/mol. Its IUPAC name is N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
PubChem CID137384682
Molecular FormulaC39H35N7O4
Molecular Weight665.75 g/mol
Exact Mass665.28
IUPAC NameN-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)oc4-c4ncccc43)cc2)c1
InChIInChI=1S/C39H35N7O4/c1-24-19-28(36(41-21-24)45-22-39(23-45)13-17-49-18-14-39)37(47)42-27-10-8-25(9-11-27)38(48)46-16-12-26-20-32(35-43-29-5-2-3-6-30(29)44-35)50-34(26)33-31(46)7-4-15-40-33/h2-11,15,19-21H,12-14,16-18,22-23H2,1H3,(H,42,47)(H,43,44)
InChIKeyBBALFDAHLIZQNF-UHFFFAOYSA-N
XLogP6.66
TPSA129.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 137384682) is N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)oc4-c4ncccc43)cc2)c1.
What is the InChIKey of N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The InChIKey is BBALFDAHLIZQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N7O4/c1-24-19-28(36(41-21-24)45-22-39(23-45)13-17-49-18-14-39)37(47)42-27-10-8-25(9-11-27)38(48)46-16-12-26-20-32(35-43-29-5-2-3-6-30(29)44-35)50-34(26)33-31(46)7-4-15-40-33/h2-11,15,19-21H,12-14,16-18,22-23H2,1H3,(H,42,47)(H,43,44).
What are the key properties of N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 665.75 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1H-benzimidazol-2-yl)-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 137384682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).