(3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide

C17H21N3O4 — CID 164642350

IUPAC(3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide
SMILESNC(=O)[C@]1(O)CCN(C(=O)Nc2ccc3c(c2)C(=O)CCCC3)C1
InChIInChI=1S/C17H21N3O4/c18-15(22)17(24)7-8-20(10-17)16(23)19-12-6-5-11-3-1-2-4-14(21)13(11)9-12/h5-6,9,24H,1-4,7-8,10H2,(H2,18,22)(H,19,23)/t17-/m0/s1
InChIKeyPKGOFTNVJDCRQH-KRWDZBQOSA-N
MW331.37 g/mol
LogP1.05
Rot. Bonds2

About (3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide

(3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide (PubChem CID 164642350) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide
PubChem CID164642350
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide
SMILESNC(=O)[C@]1(O)CCN(C(=O)Nc2ccc3c(c2)C(=O)CCCC3)C1
InChIInChI=1S/C17H21N3O4/c18-15(22)17(24)7-8-20(10-17)16(23)19-12-6-5-11-3-1-2-4-14(21)13(11)9-12/h5-6,9,24H,1-4,7-8,10H2,(H2,18,22)(H,19,23)/t17-/m0/s1
InChIKeyPKGOFTNVJDCRQH-KRWDZBQOSA-N
XLogP1.05
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 99797041
4-(hydroxymethyl)-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)piperidine-1-carboxamide
CID 111840825
1-N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-hydroxypyrrolidine-1,3-dicarboxamide
CID 86819884
N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 136513000
2-cyano-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)spiro[2.4]heptane-2-carboxamide
CID 128862639
2-amino-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetamide;hydrochloride
CID 119322556
4-(aminomethyl)-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxane-4-carboxamide
CID 120932205
2-(methylamino)-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetamide
CID 119781803
N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 120932209
3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079385
1-[2-(hydroxymethyl)cyclohexyl]-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)urea
CID 111840817
1-N-(3-butan-2-ylphenyl)-4-hydroxypiperidine-1,4-dicarboxamide
CID 138029837

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide (CID 164642350) is (3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide is NC(=O)[C@]1(O)CCN(C(=O)Nc2ccc3c(c2)C(=O)CCCC3)C1.
What is the InChIKey of (3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is PKGOFTNVJDCRQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21N3O4/c18-15(22)17(24)7-8-20(10-17)16(23)19-12-6-5-11-3-1-2-4-14(21)13(11)9-12/h5-6,9,24H,1-4,7-8,10H2,(H2,18,22)(H,19,23)/t17-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide?
(3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 331.37 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 164642350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).