(1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide

C23H23N5O2 — CID 9118407

IUPAC(1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CC=CC[C@H]1C(=O)NNc1ncnc2ccccc12
InChIInChI=1S/C23H23N5O2/c29-22(24-14-16-8-2-1-3-9-16)17-10-4-5-11-18(17)23(30)28-27-21-19-12-6-7-13-20(19)25-15-26-21/h1-9,12-13,15,17-18H,10-11,14H2,(H,24,29)(H,28,30)(H,25,26,27)/t17-,18-/m1/s1
InChIKeyICEUPMXJFYIHGF-QZTJIDSGSA-N
MW401.47 g/mol
LogP2.97
Rot. Bonds6

About (1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide

(1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide (PubChem CID 9118407) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide
PubChem CID9118407
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CC=CC[C@H]1C(=O)NNc1ncnc2ccccc12
InChIInChI=1S/C23H23N5O2/c29-22(24-14-16-8-2-1-3-9-16)17-10-4-5-11-18(17)23(30)28-27-21-19-12-6-7-13-20(19)25-15-26-21/h1-9,12-13,15,17-18H,10-11,14H2,(H,24,29)(H,28,30)(H,25,26,27)/t17-,18-/m1/s1
InChIKeyICEUPMXJFYIHGF-QZTJIDSGSA-N
XLogP2.97
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4875508
1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide
CID 19133731
N-[(quinazolin-4-ylamino)carbamothioyl]benzamide
CID 66573988
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 78429350
2-(4-methylpiperazin-1-yl)-N'-quinazolin-4-ylacetohydrazide
CID 171933583
(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958323
methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873801
(2S)-2-[(quinazolin-4-ylamino)methyl]piperidine-1-carboxylic acid
CID 67089806
3-phenyl-2-(quinazolin-4-ylamino)propanoate
CID 3679551

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide (CID 9118407) is (1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide is O=C(NCc1ccccc1)[C@@H]1CC=CC[C@H]1C(=O)NNc1ncnc2ccccc12.
What is the InChIKey of (1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is ICEUPMXJFYIHGF-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H23N5O2/c29-22(24-14-16-8-2-1-3-9-16)17-10-4-5-11-18(17)23(30)28-27-21-19-12-6-7-13-20(19)25-15-26-21/h1-9,12-13,15,17-18H,10-11,14H2,(H,24,29)(H,28,30)(H,25,26,27)/t17-,18-/m1/s1.
What are the key properties of (1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide?
(1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-N-benzyl-6-[(quinazolin-4-ylamino)carbamoyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 9118407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).