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

C26H41N3O2 — CID 67495005

IUPAC(1R,2R,3R,4S)-3-N-(4-methylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC1CCC(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)CC1
InChIInChI=1S/C26H41N3O2/c1-18-6-8-19(9-7-18)28-25(31)23-21-11-10-20(26(21)12-13-26)22(23)24(30)27-14-2-3-15-29-16-4-5-17-29/h10-11,18-23H,2-9,12-17H2,1H3,(H,27,30)(H,28,31)/t18?,19?,20-,21+,22-,23-/m1/s1
InChIKeyNOKCWRFTWKMNHX-IMPGFCHJSA-N
MW427.63 g/mol
LogP3.50
Rot. Bonds8

About (1R,2R,3R,4S)-3-N-(4-methylcyclohexyl)-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-methylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495005) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-methylcyclohexyl)-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-methylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495005
Molecular FormulaC26H41N3O2
Molecular Weight427.63 g/mol
Exact Mass427.32
IUPAC Name(1R,2R,3R,4S)-3-N-(4-methylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC1CCC(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)CC1
InChIInChI=1S/C26H41N3O2/c1-18-6-8-19(9-7-18)28-25(31)23-21-11-10-20(26(21)12-13-26)22(23)24(30)27-14-2-3-15-29-16-4-5-17-29/h10-11,18-23H,2-9,12-17H2,1H3,(H,27,30)(H,28,31)/t18?,19?,20-,21+,22-,23-/m1/s1
InChIKeyNOKCWRFTWKMNHX-IMPGFCHJSA-N
XLogP3.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 53.50
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-methylcyclohexyl)-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-methylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495005) is (1R,2R,3R,4S)-3-N-(4-methylcyclohexyl)-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-methylcyclohexyl)-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-methylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC1CCC(NC(=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-methylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is NOKCWRFTWKMNHX-IMPGFCHJSA-N. The full InChI is InChI=1S/C26H41N3O2/c1-18-6-8-19(9-7-18)28-25(31)23-21-11-10-20(26(21)12-13-26)22(23)24(30)27-14-2-3-15-29-16-4-5-17-29/h10-11,18-23H,2-9,12-17H2,1H3,(H,27,30)(H,28,31)/t18?,19?,20-,21+,22-,23-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(4-methylcyclohexyl)-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-methylcyclohexyl)-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 427.63 g/mol, XLogP of 3.50, 8 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-methylcyclohexyl)-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 67495005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).