(1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C27H37N3O2 — CID 67495000

IUPAC(1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIInChI=1S/C27H37N3O2/c1-19-6-8-20(9-7-19)18-29-26(32)24-22-11-10-21(27(22)12-13-27)23(24)25(31)28-14-2-3-15-30-16-4-5-17-30/h6-11,21-24H,2-5,12-18H2,1H3,(H,28,31)(H,29,32)/t21-,22+,23-,24-/m1/s1
InChIKeyKHJDFOOBTYXRIC-UEQSERJNSA-N
MW435.61 g/mol
LogP3.43
Rot. Bonds9

About (1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495000) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495000
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name(1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIInChI=1S/C27H37N3O2/c1-19-6-8-20(9-7-19)18-29-26(32)24-22-11-10-21(27(22)12-13-27)23(24)25(31)28-14-2-3-15-30-16-4-5-17-30/h6-11,21-24H,2-5,12-18H2,1H3,(H,28,31)(H,29,32)/t21-,22+,23-,24-/m1/s1
InChIKeyKHJDFOOBTYXRIC-UEQSERJNSA-N
XLogP3.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495000) is (1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is Cc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is KHJDFOOBTYXRIC-UEQSERJNSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-19-6-8-20(9-7-19)18-29-26(32)24-22-11-10-21(27(22)12-13-27)23(24)25(31)28-14-2-3-15-30-16-4-5-17-30/h6-11,21-24H,2-5,12-18H2,1H3,(H,28,31)(H,29,32)/t21-,22+,23-,24-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 435.61 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).