2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride

C27H33ClN2O4 — CID 87368479

IUPAC2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride
SMILESCOc1cc2c3c(c4ccc(NC(=O)OCC(C)C)cc4c2cc1OC)C[C@@H]1CCCN1C3.Cl
InChIInChI=1S/C27H32N2O4.ClH/c1-16(2)15-33-27(30)28-17-7-8-19-20(10-17)22-12-25(31-3)26(32-4)13-23(22)24-14-29-9-5-6-18(29)11-21(19)24;/h7-8,10,12-13,16,18H,5-6,9,11,14-15H2,1-4H3,(H,28,30);1H/t18-;/m0./s1
InChIKeyGNXPJXMLPWGIDH-FERBBOLQSA-N
MW485.02 g/mol
LogP6.16
Rot. Bonds5

About 2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride

2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride (PubChem CID 87368479) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is 2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride
PubChem CID87368479
Molecular FormulaC27H33ClN2O4
Molecular Weight485.02 g/mol
Exact Mass484.21
IUPAC Name2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride
SMILESCOc1cc2c3c(c4ccc(NC(=O)OCC(C)C)cc4c2cc1OC)C[C@@H]1CCCN1C3.Cl
InChIInChI=1S/C27H32N2O4.ClH/c1-16(2)15-33-27(30)28-17-7-8-19-20(10-17)22-12-25(31-3)26(32-4)13-23(22)24-14-29-9-5-6-18(29)11-21(19)24;/h7-8,10,12-13,16,18H,5-6,9,11,14-15H2,1-4H3,(H,28,30);1H/t18-;/m0./s1
InChIKeyGNXPJXMLPWGIDH-FERBBOLQSA-N
XLogP6.16
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride?
The IUPAC name of 2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride (CID 87368479) is 2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride.
What is the SMILES notation for 2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride?
The canonical SMILES for 2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride is COc1cc2c3c(c4ccc(NC(=O)OCC(C)C)cc4c2cc1OC)C[C@@H]1CCCN1C3.Cl.
What is the InChIKey of 2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride?
The InChIKey is GNXPJXMLPWGIDH-FERBBOLQSA-N. The full InChI is InChI=1S/C27H32N2O4.ClH/c1-16(2)15-33-27(30)28-17-7-8-19-20(10-17)22-12-25(31-3)26(32-4)13-23(22)24-14-29-9-5-6-18(29)11-21(19)24;/h7-8,10,12-13,16,18H,5-6,9,11,14-15H2,1-4H3,(H,28,30);1H/t18-;/m0./s1.
What are the key properties of 2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride?
2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride has a molecular weight of 485.02 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]carbamate;hydrochloride is sourced from PubChem (CID 87368479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).