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

C24H39N3O2 — CID 67496253

IUPAC(1R,2R,3R,4S)-3-N-(3-methylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)CCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C24H39N3O2/c1-17(2)9-13-26-23(29)21-19-8-7-18(24(19)10-11-24)20(21)22(28)25-12-3-4-14-27-15-5-6-16-27/h7-8,17-21H,3-6,9-16H2,1-2H3,(H,25,28)(H,26,29)/t18-,19+,20-,21-/m1/s1
InChIKeyKUJNPNPQWLVBBQ-PLACYPQZSA-N
MW401.60 g/mol
LogP2.97
Rot. Bonds10

About (1R,2R,3R,4S)-3-N-(3-methylbutyl)-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-(3-methylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67496253) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(3-methylbutyl)-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-(3-methylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67496253
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Name(1R,2R,3R,4S)-3-N-(3-methylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)CCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C24H39N3O2/c1-17(2)9-13-26-23(29)21-19-8-7-18(24(19)10-11-24)20(21)22(28)25-12-3-4-14-27-15-5-6-16-27/h7-8,17-21H,3-6,9-16H2,1-2H3,(H,25,28)(H,26,29)/t18-,19+,20-,21-/m1/s1
InChIKeyKUJNPNPQWLVBBQ-PLACYPQZSA-N
XLogP2.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.97
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-(3-methylbutyl)-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-(3-methylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67496253) is (1R,2R,3R,4S)-3-N-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC(C)CCNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(3-methylbutyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is KUJNPNPQWLVBBQ-PLACYPQZSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-17(2)9-13-26-23(29)21-19-8-7-18(24(19)10-11-24)20(21)22(28)25-12-3-4-14-27-15-5-6-16-27/h7-8,17-21H,3-6,9-16H2,1-2H3,(H,25,28)(H,26,29)/t18-,19+,20-,21-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(3-methylbutyl)-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-(3-methylbutyl)-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 401.60 g/mol, XLogP of 2.97, 10 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-(3-methylbutyl)-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 67496253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).