CID 89150545

C21H25BN6O — CID 89150545

IUPAC—
SMILES[B]c1cccc2c1c(C(=O)NCC13CCC(CC1)CC3)cn2CCc1nn[nH]n1
InChIInChI=1S/C21H25BN6O/c22-16-2-1-3-17-19(16)15(12-28(17)11-7-18-24-26-27-25-18)20(29)23-13-21-8-4-14(5-9-21)6-10-21/h1-3,12,14H,4-11,13H2,(H,23,29)(H,24,25,26,27)
InChIKeyOQJXUCUHOYJOPK-UHFFFAOYSA-N
MW388.28 g/mol
LogP1.89
Rot. Bonds6

About CID 89150545

CID 89150545 (PubChem CID 89150545) has the molecular formula C21H25BN6O and a molecular weight of 388.28 g/mol.

Molecular Properties

Compound NameCID 89150545
PubChem CID89150545
Molecular FormulaC21H25BN6O
Molecular Weight388.28 g/mol
Exact Mass388.22
IUPAC Name—
SMILES[B]c1cccc2c1c(C(=O)NCC13CCC(CC1)CC3)cn2CCc1nn[nH]n1
InChIInChI=1S/C21H25BN6O/c22-16-2-1-3-17-19(16)15(12-28(17)11-7-18-24-26-27-25-18)20(29)23-13-21-8-4-14(5-9-21)6-10-21/h1-3,12,14H,4-11,13H2,(H,23,29)(H,24,25,26,27)
InChIKeyOQJXUCUHOYJOPK-UHFFFAOYSA-N
XLogP1.89
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bicyclo[2.2.2]octanylmethyl)-1-ethyl-4-methylindole-3-carboxamide
CID 58011359
N-(1-bicyclo[2.2.2]octanylmethyl)-1-propyl-4-(trifluoromethyl)indole-3-carboxamide
CID 58011288
CID 89283438
CID 89283438
CID 89150542
CID 89150542
N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide
CID 71078632
N-(1-bicyclo[2.2.2]octanylmethyl)-4-fluoro-1-propan-2-ylindole-3-carboxamide
CID 58011431
ethane;N-methyl-1-[2-(2H-tetrazol-5-yl)ethyl]indole-3-carboxamide
CID 90992254
N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide
CID 58011443
N-(cycloheptylmethyl)-4-methyl-1-propylindole-3-carboxamide
CID 58011311
4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 138752531
4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
CID 121393322
4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 121393286

Frequently Asked Questions

What is the IUPAC name of CID 89150545?
The IUPAC name of CID 89150545 (CID 89150545) is not available.
What is the SMILES notation for CID 89150545?
The canonical SMILES for CID 89150545 is [B]c1cccc2c1c(C(=O)NCC13CCC(CC1)CC3)cn2CCc1nn[nH]n1.
What is the InChIKey of CID 89150545?
The InChIKey is OQJXUCUHOYJOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN6O/c22-16-2-1-3-17-19(16)15(12-28(17)11-7-18-24-26-27-25-18)20(29)23-13-21-8-4-14(5-9-21)6-10-21/h1-3,12,14H,4-11,13H2,(H,23,29)(H,24,25,26,27).
What are the key properties of CID 89150545?
CID 89150545 has a molecular weight of 388.28 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89150545 is sourced from PubChem (CID 89150545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).