(1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride

C25H35ClN4O3 — CID 127035919

IUPAC(1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cn1.Cl
InChIInChI=1S/C25H34N4O3.ClH/c1-32-20-9-6-17(16-27-20)28-24(31)22-19-8-7-18(25(19)10-11-25)21(22)23(30)26-12-2-3-13-29-14-4-5-15-29;/h6-9,16,18-19,21-22H,2-5,10-15H2,1H3,(H,26,30)(H,28,31);1H/t18-,19+,21-,22-;/m1./s1
InChIKeyXZEIGLSLNVSJQC-FKFVOXPGSA-N
MW475.03 g/mol
LogP3.27
Rot. Bonds9

About (1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride

(1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride (PubChem CID 127035919) has the molecular formula C25H35ClN4O3 and a molecular weight of 475.03 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride
PubChem CID127035919
Molecular FormulaC25H35ClN4O3
Molecular Weight475.03 g/mol
Exact Mass474.24
IUPAC Name(1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cn1.Cl
InChIInChI=1S/C25H34N4O3.ClH/c1-32-20-9-6-17(16-27-20)28-24(31)22-19-8-7-18(25(19)10-11-25)21(22)23(30)26-12-2-3-13-29-14-4-5-15-29;/h6-9,16,18-19,21-22H,2-5,10-15H2,1H3,(H,26,30)(H,28,31);1H/t18-,19+,21-,22-;/m1./s1
InChIKeyXZEIGLSLNVSJQC-FKFVOXPGSA-N
XLogP3.27
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride?
The IUPAC name of (1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride (CID 127035919) is (1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride.
What is the SMILES notation for (1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride?
The canonical SMILES for (1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride is COc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cn1.Cl.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride?
The InChIKey is XZEIGLSLNVSJQC-FKFVOXPGSA-N. The full InChI is InChI=1S/C25H34N4O3.ClH/c1-32-20-9-6-17(16-27-20)28-24(31)22-19-8-7-18(25(19)10-11-25)21(22)23(30)26-12-2-3-13-29-14-4-5-15-29;/h6-9,16,18-19,21-22H,2-5,10-15H2,1H3,(H,26,30)(H,28,31);1H/t18-,19+,21-,22-;/m1./s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride?
(1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride has a molecular weight of 475.03 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-(6-methoxy-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride is sourced from PubChem (CID 127035919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).