CID 174084462

C39H41BN6O4 — CID 174084462

IUPAC—
SMILES[B]C1(N)C2CCC1N(C(=O)c1cc(OC)c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CC1CN(C(=O)c3ccccc3OC)C1)C2
InChIInChI=1S/C39H41BN6O4/c1-49-32-10-6-4-8-28(32)38(48)43-18-24(19-43)21-46-35-29(42-36(46)31-16-25-7-3-5-9-30(25)44(31)20-23-11-12-23)15-26(17-33(35)50-2)37(47)45-22-27-13-14-34(45)39(27,40)41/h3-10,15-17,23-24,27,34H,11-14,18-22,41H2,1-2H3
InChIKeyCBCCHUFEJZTJAA-UHFFFAOYSA-N
MW668.61 g/mol
LogP4.92
Rot. Bonds9

About CID 174084462

CID 174084462 (PubChem CID 174084462) has the molecular formula C39H41BN6O4 and a molecular weight of 668.61 g/mol.

Molecular Properties

Compound NameCID 174084462
PubChem CID174084462
Molecular FormulaC39H41BN6O4
Molecular Weight668.61 g/mol
Exact Mass668.33
IUPAC Name—
SMILES[B]C1(N)C2CCC1N(C(=O)c1cc(OC)c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CC1CN(C(=O)c3ccccc3OC)C1)C2
InChIInChI=1S/C39H41BN6O4/c1-49-32-10-6-4-8-28(32)38(48)43-18-24(19-43)21-46-35-29(42-36(46)31-16-25-7-3-5-9-30(25)44(31)20-23-11-12-23)15-26(17-33(35)50-2)37(47)45-22-27-13-14-34(45)39(27,40)41/h3-10,15-17,23-24,27,34H,11-14,18-22,41H2,1-2H3
InChIKeyCBCCHUFEJZTJAA-UHFFFAOYSA-N
XLogP4.92
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone
CID 166017431
[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone
CID 166017582
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017508
[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 166017592
3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid
CID 166017283
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017209
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone
CID 166017450
2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340186
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanone
CID 166017292
[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2,3-difluorophenyl)methanone
CID 166017600
benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate
CID 146346165
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116

Frequently Asked Questions

What is the IUPAC name of CID 174084462?
The IUPAC name of CID 174084462 (CID 174084462) is not available.
What is the SMILES notation for CID 174084462?
The canonical SMILES for CID 174084462 is [B]C1(N)C2CCC1N(C(=O)c1cc(OC)c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CC1CN(C(=O)c3ccccc3OC)C1)C2.
What is the InChIKey of CID 174084462?
The InChIKey is CBCCHUFEJZTJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41BN6O4/c1-49-32-10-6-4-8-28(32)38(48)43-18-24(19-43)21-46-35-29(42-36(46)31-16-25-7-3-5-9-30(25)44(31)20-23-11-12-23)15-26(17-33(35)50-2)37(47)45-22-27-13-14-34(45)39(27,40)41/h3-10,15-17,23-24,27,34H,11-14,18-22,41H2,1-2H3.
What are the key properties of CID 174084462?
CID 174084462 has a molecular weight of 668.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174084462 is sourced from PubChem (CID 174084462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).