CID 172577975

C20H24BN3O — CID 172577975

IUPAC—
SMILES[B]c1[nH]c2cccc3c2c1CC1C3=CC(C(=O)NC(C)CC)CN1C
InChIInChI=1S/C20H24BN3O/c1-4-11(2)22-20(25)12-8-14-13-6-5-7-16-18(13)15(19(21)23-16)9-17(14)24(3)10-12/h5-8,11-12,17,23H,4,9-10H2,1-3H3,(H,22,25)
InChIKeyKUPRQHSRINIAOY-UHFFFAOYSA-N
MW333.24 g/mol
LogP1.75
Rot. Bonds3

About CID 172577975

CID 172577975 (PubChem CID 172577975) has the molecular formula C20H24BN3O and a molecular weight of 333.24 g/mol.

Molecular Properties

Compound NameCID 172577975
PubChem CID172577975
Molecular FormulaC20H24BN3O
Molecular Weight333.24 g/mol
Exact Mass333.20
IUPAC Name—
SMILES[B]c1[nH]c2cccc3c2c1CC1C3=CC(C(=O)NC(C)CC)CN1C
InChIInChI=1S/C20H24BN3O/c1-4-11(2)22-20(25)12-8-14-13-6-5-7-16-18(13)15(19(21)23-16)9-17(14)24(3)10-12/h5-8,11-12,17,23H,4,9-10H2,1-3H3,(H,22,25)
InChIKeyKUPRQHSRINIAOY-UHFFFAOYSA-N
XLogP1.75
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 167513644
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CID 166091912
N-(1-hydroxypropan-2-yl)-4,5,7-trimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 144653620
(6aS,9R)-N-[(2R)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 1268326
5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 144653635
(6aR,9R)-5-bromo-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 67943696
(6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 90251328
(6aS,9S)-N-[(2R)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 933785
(6aR,9R)-N-butan-2-yl-7-butyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091828
(6aR,9R)-N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydrochloride
CID 140541907
(9R)-N-butan-2-yl-5-fluoro-6a,7-dimethyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 171536881
bis((6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);(2R,3R)-2,3-dihydroxybutanedioic acid
CID 76957949

Frequently Asked Questions

What is the IUPAC name of CID 172577975?
The IUPAC name of CID 172577975 (CID 172577975) is not available.
What is the SMILES notation for CID 172577975?
The canonical SMILES for CID 172577975 is [B]c1[nH]c2cccc3c2c1CC1C3=CC(C(=O)NC(C)CC)CN1C.
What is the InChIKey of CID 172577975?
The InChIKey is KUPRQHSRINIAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN3O/c1-4-11(2)22-20(25)12-8-14-13-6-5-7-16-18(13)15(19(21)23-16)9-17(14)24(3)10-12/h5-8,11-12,17,23H,4,9-10H2,1-3H3,(H,22,25).
What are the key properties of CID 172577975?
CID 172577975 has a molecular weight of 333.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172577975 is sourced from PubChem (CID 172577975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).