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

C30H38N6O3 — CID 70962882

IUPAC1-[(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
SMILESCOC[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)Nc1ccc(N2C=NCC2)cc1
InChIInChI=1S/C30H38N6O3/c1-39-18-27-23-14-16-36(28(23)22-6-2-4-8-25(22)33-27)29(37)24-7-3-5-9-26(24)34-30(38)32-20-10-12-21(13-11-20)35-17-15-31-19-35/h2,4,6,8,10-13,19,23-24,26-28,33H,3,5,7,9,14-18H2,1H3,(H2,32,34,38)/t23-,24+,26-,27+,28+/m1/s1
InChIKeyZGPZQQKNIUDEPD-BHHQIGSJSA-N
MW530.67 g/mol
LogP4.25
Rot. Bonds6

About 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

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 (PubChem CID 70962882) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID70962882
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name1-[(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
SMILESCOC[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)Nc1ccc(N2C=NCC2)cc1
InChIInChI=1S/C30H38N6O3/c1-39-18-27-23-14-16-36(28(23)22-6-2-4-8-25(22)33-27)29(37)24-7-3-5-9-26(24)34-30(38)32-20-10-12-21(13-11-20)35-17-15-31-19-35/h2,4,6,8,10-13,19,23-24,26-28,33H,3,5,7,9,14-18H2,1H3,(H2,32,34,38)/t23-,24+,26-,27+,28+/m1/s1
InChIKeyZGPZQQKNIUDEPD-BHHQIGSJSA-N
XLogP4.25
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea
CID 69083842
(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,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
CID 67150522
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
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
[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
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
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-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 68574438
N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide
CID 68574229
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(2-chlorophenyl)urea
CID 67150563

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)Nc1ccc(N2C=NCC2)cc1.
What is the InChIKey of 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?
The InChIKey is ZGPZQQKNIUDEPD-BHHQIGSJSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-39-18-27-23-14-16-36(28(23)22-6-2-4-8-25(22)33-27)29(37)24-7-3-5-9-26(24)34-30(38)32-20-10-12-21(13-11-20)35-17-15-31-19-35/h2,4,6,8,10-13,19,23-24,26-28,33H,3,5,7,9,14-18H2,1H3,(H2,32,34,38)/t23-,24+,26-,27+,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 530.67 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70962882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).