(2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide

C31H34N4O5 — CID 87752363

IUPAC(2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N2C/C(=N\OC)C[C@H]2C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c(=O)o1
InChIInChI=1S/C31H34N4O5/c1-4-6-7-10-22-14-15-24(31(38)40-22)30(37)35-19-21(33-39-3)18-28(35)29(36)32-20-13-16-27-25(17-20)23-11-8-9-12-26(23)34(27)5-2/h8-9,11-17,28H,4-7,10,18-19H2,1-3H3,(H,32,36)/b33-21-/t28-/m0/s1
InChIKeyNOYCHSOJEKQTTE-QPSGIHIHSA-N
MW542.64 g/mol
LogP5.36
Rot. Bonds9

About (2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide

(2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 87752363) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is (2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID87752363
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name(2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N2C/C(=N\OC)C[C@H]2C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c(=O)o1
InChIInChI=1S/C31H34N4O5/c1-4-6-7-10-22-14-15-24(31(38)40-22)30(37)35-19-21(33-39-3)18-28(35)29(36)32-20-13-16-27-25(17-20)23-11-8-9-12-26(23)34(27)5-2/h8-9,11-17,28H,4-7,10,18-19H2,1-3H3,(H,32,36)/b33-21-/t28-/m0/s1
InChIKeyNOYCHSOJEKQTTE-QPSGIHIHSA-N
XLogP5.36
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(9-ethylcarbazol-3-yl)-1-(2-methoxyacetyl)-4-methoxyiminopyrrolidine-2-carboxamide
CID 131725521
(2S)-1-benzoyl-N-(9-ethylcarbazol-3-yl)-4-prop-2-enoxyiminopyrrolidine-2-carboxamide
CID 131725401
N-(9-ethylcarbazol-3-yl)-1-(2-methoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide
CID 131737531
(4Z)-4-benzylidene-N-(9-ethylcarbazol-3-yl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyridine-2-carboxamide
CID 70002476
(2S,4E)-N-(9-ethylcarbazol-3-yl)-4-methoxyiminopyrrolidine-2-carboxamide
CID 87752450
trans-(1S,2S)-1-N,2-N-bis(9-ethylcarbazol-3-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 2321929
(2S)-4-methoxyimino-1-N-pentyl-2-N-(2-pyrrol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
CID 131725423
N-(9-ethylcarbazol-3-yl)-1-methyl-2-oxopiperidine-4-carboxamide
CID 71898551
(2R)-N-(9-ethylcarbazol-3-yl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 35740935
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2416616
(3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
CID 59381974
(2S,5R)-5-(aminomethyl)-N-(9-ethylcarbazol-3-yl)oxolane-2-carboxamide;hydrochloride
CID 120782901

Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide (CID 87752363) is (2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide is CCCCCc1ccc(C(=O)N2C/C(=N\OC)C[C@H]2C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c(=O)o1.
What is the InChIKey of (2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is NOYCHSOJEKQTTE-QPSGIHIHSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-4-6-7-10-22-14-15-24(31(38)40-22)30(37)35-19-21(33-39-3)18-28(35)29(36)32-20-13-16-27-25(17-20)23-11-8-9-12-26(23)34(27)5-2/h8-9,11-17,28H,4-7,10,18-19H2,1-3H3,(H,32,36)/b33-21-/t28-/m0/s1.
What are the key properties of (2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?
(2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-N-(9-ethylcarbazol-3-yl)-4-methoxyimino-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 87752363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).