N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide

C26H30N4O3 — CID 139648324

IUPACN-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide
SMILESC/C=C/n1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C26H30N4O3/c1-3-12-30-24-7-5-4-6-23(24)25(28-30)26(31)27-19-13-20-16-33-17-21(14-19)29(20)15-18-8-10-22(32-2)11-9-18/h3-12,19-21H,13-17H2,1-2H3,(H,27,31)/b12-3+
InChIKeyHVWWZWBUJCTXLP-KGVSQERTSA-N
MW446.55 g/mol
LogP3.70
Rot. Bonds6

About N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide

N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide (PubChem CID 139648324) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide
PubChem CID139648324
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide
SMILESC/C=C/n1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C26H30N4O3/c1-3-12-30-24-7-5-4-6-23(24)25(28-30)26(31)27-19-13-20-16-33-17-21(14-19)29(20)15-18-8-10-22(32-2)11-9-18/h3-12,19-21H,13-17H2,1-2H3,(H,27,31)/b12-3+
InChIKeyHVWWZWBUJCTXLP-KGVSQERTSA-N
XLogP3.70
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide?
The IUPAC name of N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide (CID 139648324) is N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide.
What is the SMILES notation for N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide?
The canonical SMILES for N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide is C/C=C/n1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(OC)cc2)c2ccccc21.
What is the InChIKey of N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide?
The InChIKey is HVWWZWBUJCTXLP-KGVSQERTSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-3-12-30-24-7-5-4-6-23(24)25(28-30)26(31)27-19-13-20-16-33-17-21(14-19)29(20)15-18-8-10-22(32-2)11-9-18/h3-12,19-21H,13-17H2,1-2H3,(H,27,31)/b12-3+.
What are the key properties of N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide?
N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide is sourced from PubChem (CID 139648324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).