(1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C28H29BrN4O2 — CID 67496425

IUPAC(1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCc1nc2ccccc2[nH]1)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C28H29BrN4O2/c29-18-9-7-17(8-10-18)16-31-27(35)25-20-12-11-19(28(20)13-14-28)24(25)26(34)30-15-3-6-23-32-21-4-1-2-5-22(21)33-23/h1-2,4-5,7-12,19-20,24-25H,3,6,13-16H2,(H,30,34)(H,31,35)(H,32,33)/t19-,20+,24-,25-/m1/s1
InChIKeyGEEAOTPVRFHUEJ-GCYXNMHMSA-N
MW533.47 g/mol
LogP4.52
Rot. Bonds8

About (1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67496425) has the molecular formula C28H29BrN4O2 and a molecular weight of 533.47 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67496425
Molecular FormulaC28H29BrN4O2
Molecular Weight533.47 g/mol
Exact Mass532.15
IUPAC Name(1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCc1nc2ccccc2[nH]1)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C28H29BrN4O2/c29-18-9-7-17(8-10-18)16-31-27(35)25-20-12-11-19(28(20)13-14-28)24(25)26(34)30-15-3-6-23-32-21-4-1-2-5-22(21)33-23/h1-2,4-5,7-12,19-20,24-25H,3,6,13-16H2,(H,30,34)(H,31,35)(H,32,33)/t19-,20+,24-,25-/m1/s1
InChIKeyGEEAOTPVRFHUEJ-GCYXNMHMSA-N
XLogP4.52
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67496425) is (1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCCCc1nc2ccccc2[nH]1)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is GEEAOTPVRFHUEJ-GCYXNMHMSA-N. The full InChI is InChI=1S/C28H29BrN4O2/c29-18-9-7-17(8-10-18)16-31-27(35)25-20-12-11-19(28(20)13-14-28)24(25)26(34)30-15-3-6-23-32-21-4-1-2-5-22(21)33-23/h1-2,4-5,7-12,19-20,24-25H,3,6,13-16H2,(H,30,34)(H,31,35)(H,32,33)/t19-,20+,24-,25-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 533.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67496425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).