CID 176665731

C30H32BN5OS — CID 176665731

IUPAC—
SMILES[B]C1C(C)CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc(C)c(SC)c5)cc4n3)n2)CC1C
InChIInChI=1S/C30H32BN5OS/c1-18-8-9-21(12-27(18)38-4)30(37)33-15-23-13-26-22(14-32-23)10-11-25(34-26)24-6-5-7-28(35-24)36-16-19(2)29(31)20(3)17-36/h5-14,19-20,29H,15-17H2,1-4H3,(H,33,37)
InChIKeyRXSZYQMIWQPPCG-UHFFFAOYSA-N
MW521.50 g/mol
LogP5.70
Rot. Bonds6

About CID 176665731

CID 176665731 (PubChem CID 176665731) has the molecular formula C30H32BN5OS and a molecular weight of 521.50 g/mol.

Molecular Properties

Compound NameCID 176665731
PubChem CID176665731
Molecular FormulaC30H32BN5OS
Molecular Weight521.50 g/mol
Exact Mass521.24
IUPAC Name—
SMILES[B]C1C(C)CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc(C)c(SC)c5)cc4n3)n2)CC1C
InChIInChI=1S/C30H32BN5OS/c1-18-8-9-21(12-27(18)38-4)30(37)33-15-23-13-26-22(14-32-23)10-11-25(34-26)24-6-5-7-28(35-24)36-16-19(2)29(31)20(3)17-36/h5-14,19-20,29H,15-17H2,1-4H3,(H,33,37)
InChIKeyRXSZYQMIWQPPCG-UHFFFAOYSA-N
XLogP5.70
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-methyl-5-methylsulfanylpyridine-3-carboxamide
CID 176666909
N-[[2-[6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-[(S)-methylsulfinyl]benzamide
CID 176665609
N-[[2-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665359
N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfanylbenzamide
CID 176665353
N-[[2-[6-[(3S,5R)-4-(2-hydroxyethyl)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 176665510
3-chloro-N-[[2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665711
4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665280
3-(difluoromethoxy)-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylbenzamide
CID 176665979
3-chloro-N-[[2-[6-(2-methylmorpholin-4-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylbenzamide
CID 176665236
3-cyano-N-[[2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665227
N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-ethyl-2-fluoro-4-methylbenzamide
CID 176665250
N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methylpyridine-2-carboxamide
CID 176666740

Frequently Asked Questions

What is the IUPAC name of CID 176665731?
The IUPAC name of CID 176665731 (CID 176665731) is not available.
What is the SMILES notation for CID 176665731?
The canonical SMILES for CID 176665731 is [B]C1C(C)CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc(C)c(SC)c5)cc4n3)n2)CC1C.
What is the InChIKey of CID 176665731?
The InChIKey is RXSZYQMIWQPPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BN5OS/c1-18-8-9-21(12-27(18)38-4)30(37)33-15-23-13-26-22(14-32-23)10-11-25(34-26)24-6-5-7-28(35-24)36-16-19(2)29(31)20(3)17-36/h5-14,19-20,29H,15-17H2,1-4H3,(H,33,37).
What are the key properties of CID 176665731?
CID 176665731 has a molecular weight of 521.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176665731 is sourced from PubChem (CID 176665731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).