(E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide

C26H33N5O3 — CID 67150506

IUPAC(E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILESCOC[C@@H]1Nc2ccccc2[C@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C26H33N5O3/c1-34-15-23-19-12-13-31(25(19)18-6-2-4-8-21(18)29-23)26(33)20-7-3-5-9-22(20)30-24(32)11-10-17-14-27-16-28-17/h2,4,6,8,10-11,14,16,19-20,22-23,25,29H,3,5,7,9,12-13,15H2,1H3,(H,27,28)(H,30,32)/b11-10+/t19-,20-,22+,23-,25-/m0/s1
InChIKeyDAJYQVMOIZNOLD-GKLPATIISA-N
MW463.58 g/mol
LogP3.13
Rot. Bonds6

About (E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide

(E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide (PubChem CID 67150506) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is (E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide
PubChem CID67150506
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name(E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILESCOC[C@@H]1Nc2ccccc2[C@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)/C=C/c1cnc[nH]1
InChIInChI=1S/C26H33N5O3/c1-34-15-23-19-12-13-31(25(19)18-6-2-4-8-21(18)29-23)26(33)20-7-3-5-9-22(20)30-24(32)11-10-17-14-27-16-28-17/h2,4,6,8,10-11,14,16,19-20,22-23,25,29H,3,5,7,9,12-13,15H2,1H3,(H,27,28)(H,30,32)/b11-10+/t19-,20-,22+,23-,25-/m0/s1
InChIKeyDAJYQVMOIZNOLD-GKLPATIISA-N
XLogP3.13
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide (CID 67150506) is (E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide is COC[C@@H]1Nc2ccccc2[C@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)/C=C/c1cnc[nH]1.
What is the InChIKey of (E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The InChIKey is DAJYQVMOIZNOLD-GKLPATIISA-N. The full InChI is InChI=1S/C26H33N5O3/c1-34-15-23-19-12-13-31(25(19)18-6-2-4-8-21(18)29-23)26(33)20-7-3-5-9-22(20)30-24(32)11-10-17-14-27-16-28-17/h2,4,6,8,10-11,14,16,19-20,22-23,25,29H,3,5,7,9,12-13,15H2,1H3,(H,27,28)(H,30,32)/b11-10+/t19-,20-,22+,23-,25-/m0/s1.
What are the key properties of (E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
(E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide has a molecular weight of 463.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 67150506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).