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

C29H47N3O2 — CID 67495838

IUPAC(1R,2R,3R,4S)-3-N-(4-tert-butylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)(C)C1CCC(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)CC1
InChIInChI=1S/C29H47N3O2/c1-28(2,3)20-8-10-21(11-9-20)31-27(34)25-23-13-12-22(29(23)14-15-29)24(25)26(33)30-16-4-5-17-32-18-6-7-19-32/h12-13,20-25H,4-11,14-19H2,1-3H3,(H,30,33)(H,31,34)/t20?,21?,22-,23+,24-,25-/m1/s1
InChIKeyGGXKVQOQKPJGHQ-VUMAHSFWSA-N
MW469.71 g/mol
LogP4.53
Rot. Bonds8

About (1R,2R,3R,4S)-3-N-(4-tert-butylcyclohexyl)-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-tert-butylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495838) has the molecular formula C29H47N3O2 and a molecular weight of 469.71 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-tert-butylcyclohexyl)-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-tert-butylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495838
Molecular FormulaC29H47N3O2
Molecular Weight469.71 g/mol
Exact Mass469.37
IUPAC Name(1R,2R,3R,4S)-3-N-(4-tert-butylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)(C)C1CCC(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)CC1
InChIInChI=1S/C29H47N3O2/c1-28(2,3)20-8-10-21(11-9-20)31-27(34)25-23-13-12-22(29(23)14-15-29)24(25)26(33)30-16-4-5-17-32-18-6-7-19-32/h12-13,20-25H,4-11,14-19H2,1-3H3,(H,30,33)(H,31,34)/t20?,21?,22-,23+,24-,25-/m1/s1
InChIKeyGGXKVQOQKPJGHQ-VUMAHSFWSA-N
XLogP4.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 54.53
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'}

Analyze (1R,2R,3R,4S)-3-N-(4-tert-butylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)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)-3-N-(4-tert-butylcyclohexyl)-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-tert-butylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495838) is (1R,2R,3R,4S)-3-N-(4-tert-butylcyclohexyl)-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-tert-butylcyclohexyl)-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-tert-butylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC(C)(C)C1CCC(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-tert-butylcyclohexyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is GGXKVQOQKPJGHQ-VUMAHSFWSA-N. The full InChI is InChI=1S/C29H47N3O2/c1-28(2,3)20-8-10-21(11-9-20)31-27(34)25-23-13-12-22(29(23)14-15-29)24(25)26(33)30-16-4-5-17-32-18-6-7-19-32/h12-13,20-25H,4-11,14-19H2,1-3H3,(H,30,33)(H,31,34)/t20?,21?,22-,23+,24-,25-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(4-tert-butylcyclohexyl)-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-tert-butylcyclohexyl)-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 469.71 g/mol, XLogP of 4.53, 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-tert-butylcyclohexyl)-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 67495838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).