1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea

C29H28BrN3O3 — CID 166945522

IUPAC1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCCc2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2cc4c(cc2Br)OCO4)N3)c1
InChIInChI=1S/C29H28BrN3O3/c1-17-4-2-5-19(12-17)32-29(34)31-11-10-18-8-9-25-22(13-18)20-6-3-7-21(20)28(33-25)23-14-26-27(15-24(23)30)36-16-35-26/h2-6,8-9,12-15,20-21,28,33H,7,10-11,16H2,1H3,(H2,31,32,34)/t20-,21+,28-/m1/s1
InChIKeyKRRHRKSSLVHMSV-PHVLTXCSSA-N
MW546.47 g/mol
LogP6.68
Rot. Bonds5

About 1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea

1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea (PubChem CID 166945522) has the molecular formula C29H28BrN3O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is 1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea
PubChem CID166945522
Molecular FormulaC29H28BrN3O3
Molecular Weight546.47 g/mol
Exact Mass545.13
IUPAC Name1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCCc2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2cc4c(cc2Br)OCO4)N3)c1
InChIInChI=1S/C29H28BrN3O3/c1-17-4-2-5-19(12-17)32-29(34)31-11-10-18-8-9-25-22(13-18)20-6-3-7-21(20)28(33-25)23-14-26-27(15-24(23)30)36-16-35-26/h2-6,8-9,12-15,20-21,28,33H,7,10-11,16H2,1H3,(H2,31,32,34)/t20-,21+,28-/m1/s1
InChIKeyKRRHRKSSLVHMSV-PHVLTXCSSA-N
XLogP6.68
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538146
[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-tributylstannane
CID 46180586
N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
CID 113217399
[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane
CID 46180587
1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 113217528
tert-butyl 2-[2-[5-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-pyridinyl]hydrazinyl]acetate
CID 71215341
1-[4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 138726784
1-[(3aS,4R,9bR)-4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 122604024
1-[2-(2-bromophenyl)ethyl]-3-(3-methylphenyl)urea
CID 108888015
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108900747

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea (CID 166945522) is 1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NCCc2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2cc4c(cc2Br)OCO4)N3)c1.
What is the InChIKey of 1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea?
The InChIKey is KRRHRKSSLVHMSV-PHVLTXCSSA-N. The full InChI is InChI=1S/C29H28BrN3O3/c1-17-4-2-5-19(12-17)32-29(34)31-11-10-18-8-9-25-22(13-18)20-6-3-7-21(20)28(33-25)23-14-26-27(15-24(23)30)36-16-35-26/h2-6,8-9,12-15,20-21,28,33H,7,10-11,16H2,1H3,(H2,31,32,34)/t20-,21+,28-/m1/s1.
What are the key properties of 1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea?
1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea has a molecular weight of 546.47 g/mol, XLogP of 6.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 166945522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).