(3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C26H39ClN4O3 — CID 163991112

IUPAC(3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCCC(C)/C=C(CN(C(=O)[C@H]1CNCC[C@@H]1c1ccn(C)c(=O)c1)C1CC1)\C(Cl)=C/N
InChIInChI=1S/C26H39ClN4O3/c1-18(5-4-12-34-3)13-20(24(27)15-28)17-31(21-6-7-21)26(33)23-16-29-10-8-22(23)19-9-11-30(2)25(32)14-19/h9,11,13-15,18,21-23,29H,4-8,10,12,16-17,28H2,1-3H3/b20-13-,24-15+/t18?,22-,23+/m1/s1
InChIKeyUARVTLSXWMSIPL-JJUGDDSZSA-N
MW491.08 g/mol
LogP3.10
Rot. Bonds11

About (3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 163991112) has the molecular formula C26H39ClN4O3 and a molecular weight of 491.08 g/mol. Its IUPAC name is (3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID163991112
Molecular FormulaC26H39ClN4O3
Molecular Weight491.08 g/mol
Exact Mass490.27
IUPAC Name(3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCCC(C)/C=C(CN(C(=O)[C@H]1CNCC[C@@H]1c1ccn(C)c(=O)c1)C1CC1)\C(Cl)=C/N
InChIInChI=1S/C26H39ClN4O3/c1-18(5-4-12-34-3)13-20(24(27)15-28)17-31(21-6-7-21)26(33)23-16-29-10-8-22(23)19-9-11-30(2)25(32)14-19/h9,11,13-15,18,21-23,29H,4-8,10,12,16-17,28H2,1-3H3/b20-13-,24-15+/t18?,22-,23+/m1/s1
InChIKeyUARVTLSXWMSIPL-JJUGDDSZSA-N
XLogP3.10
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.08
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 163991112) is (3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCCC(C)/C=C(CN(C(=O)[C@H]1CNCC[C@@H]1c1ccn(C)c(=O)c1)C1CC1)\C(Cl)=C/N.
What is the InChIKey of (3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is UARVTLSXWMSIPL-JJUGDDSZSA-N. The full InChI is InChI=1S/C26H39ClN4O3/c1-18(5-4-12-34-3)13-20(24(27)15-28)17-31(21-6-7-21)26(33)23-16-29-10-8-22(23)19-9-11-30(2)25(32)14-19/h9,11,13-15,18,21-23,29H,4-8,10,12,16-17,28H2,1-3H3/b20-13-,24-15+/t18?,22-,23+/m1/s1.
What are the key properties of (3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 491.08 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(Z)-2-[(E)-2-amino-1-chloroethenyl]-7-methoxy-4-methylhept-2-enyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 163991112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).