N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide

C34H37N3O2 — CID 93097763

IUPACN-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide
SMILESCc1ccc([C@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)C23CC4CC(CC(C4)C2)C3)C2CC2)cc1
InChIInChI=1S/C34H37N3O2/c1-22-8-10-26(11-9-22)32-30-7-4-14-35(30)28-5-2-3-6-29(28)37(32)31(38)21-36(27-12-13-27)33(39)34-18-23-15-24(19-34)17-25(16-23)20-34/h2-11,14,23-25,27,32H,12-13,15-21H2,1H3/t23?,24?,25?,32-,34?/m0/s1
InChIKeyONGZUMZHUUJJKD-XTLMJDHPSA-N
MW519.69 g/mol
LogP6.43
Rot. Bonds5

About N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide

N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 93097763) has the molecular formula C34H37N3O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID93097763
Molecular FormulaC34H37N3O2
Molecular Weight519.69 g/mol
Exact Mass519.29
IUPAC NameN-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide
SMILESCc1ccc([C@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)C23CC4CC(CC(C4)C2)C3)C2CC2)cc1
InChIInChI=1S/C34H37N3O2/c1-22-8-10-26(11-9-22)32-30-7-4-14-35(30)28-5-2-3-6-29(28)37(32)31(38)21-36(27-12-13-27)33(39)34-18-23-15-24(19-34)17-25(16-23)20-34/h2-11,14,23-25,27,32H,12-13,15-21H2,1H3/t23?,24?,25?,32-,34?/m0/s1
InChIKeyONGZUMZHUUJJKD-XTLMJDHPSA-N
XLogP6.43
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-2,2-dimethyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 42752221
1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5212892
N-cyclopropyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylbutanamide
CID 42752244
3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 42752587
N-cyclopropyl-2,2-dimethyl-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]propanamide
CID 42752122
1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea
CID 42752473
N-cyclopropyl-4-ethyl-N-[2-oxo-2-[(4S)-4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl]ethyl]benzamide
CID 93097730
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 5031432
1-cyclopropyl-3-(3,4-dimethylphenyl)-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]urea
CID 42752572
N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-cyclopropyl-2,2-diphenylacetamide
CID 42751862
N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]heptanamide
CID 42659622
N-cyclopropyl-4-methoxy-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 3907276

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide (CID 93097763) is N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide is Cc1ccc([C@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)C23CC4CC(CC(C4)C2)C3)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is ONGZUMZHUUJJKD-XTLMJDHPSA-N. The full InChI is InChI=1S/C34H37N3O2/c1-22-8-10-26(11-9-22)32-30-7-4-14-35(30)28-5-2-3-6-29(28)37(32)31(38)21-36(27-12-13-27)33(39)34-18-23-15-24(19-34)17-25(16-23)20-34/h2-11,14,23-25,27,32H,12-13,15-21H2,1H3/t23?,24?,25?,32-,34?/m0/s1.
What are the key properties of N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide?
N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 93097763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).