1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea

C27H34N4O3 — CID 67150752

IUPAC1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
SMILESCOC[C@@H]1Nc2ccccc2[C@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)Nc1ccccc1
InChIInChI=1S/C27H34N4O3/c1-34-17-24-20-15-16-31(25(20)19-11-5-7-13-22(19)29-24)26(32)21-12-6-8-14-23(21)30-27(33)28-18-9-3-2-4-10-18/h2-5,7,9-11,13,20-21,23-25,29H,6,8,12,14-17H2,1H3,(H2,28,30,33)/t20-,21-,23+,24-,25-/m0/s1
InChIKeySJGLVCOCTCCBIF-XPVPTZRYSA-N
MW462.59 g/mol
LogP4.40
Rot. Bonds5

About 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea

1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea (PubChem CID 67150752) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
PubChem CID67150752
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
SMILESCOC[C@@H]1Nc2ccccc2[C@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)Nc1ccccc1
InChIInChI=1S/C27H34N4O3/c1-34-17-24-20-15-16-31(25(20)19-11-5-7-13-22(19)29-24)26(32)21-12-6-8-14-23(21)30-27(33)28-18-9-3-2-4-10-18/h2-5,7,9-11,13,20-21,23-25,29H,6,8,12,14-17H2,1H3,(H2,28,30,33)/t20-,21-,23+,24-,25-/m0/s1
InChIKeySJGLVCOCTCCBIF-XPVPTZRYSA-N
XLogP4.40
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea with MolForge

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Related Compounds

1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea
CID 69083842
1-[(1R,2S)-2-[(3aR,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-[4-(4,5-dihydroimidazol-1-yl)phenyl]urea
CID 70962882
1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
CID 67150522
[4-[[(1R,2S)-2-[(3aR,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]phenyl]methyl-tert-butylcarbamic acid
CID 69070447
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-1H-indole-5-carboxamide
CID 67150414
(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
1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea
CID 67150837
N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 68574438
N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide
CID 68574267
N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 161294672
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea
CID 67150538
N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide
CID 68574229

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea?
The IUPAC name of 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea (CID 67150752) is 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea?
The canonical SMILES for 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea is COC[C@@H]1Nc2ccccc2[C@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea?
The InChIKey is SJGLVCOCTCCBIF-XPVPTZRYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-34-17-24-20-15-16-31(25(20)19-11-5-7-13-22(19)29-24)26(32)21-12-6-8-14-23(21)30-27(33)28-18-9-3-2-4-10-18/h2-5,7,9-11,13,20-21,23-25,29H,6,8,12,14-17H2,1H3,(H2,28,30,33)/t20-,21-,23+,24-,25-/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea?
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea has a molecular weight of 462.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea is sourced from PubChem (CID 67150752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).