2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide

C25H31N7O3 — CID 648101

IUPAC2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide
SMILESCOc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1
InChIInChI=1S/C25H31N7O3/c1-16(33)28-22(14-17-6-8-19(35-2)9-7-17)23(34)29-18-10-12-31(13-11-18)24-20-4-3-5-21(20)30-25-26-15-27-32(24)25/h6-9,15,18,22H,3-5,10-14H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyUTFUZWYACOSFML-UHFFFAOYSA-N
MW477.57 g/mol
LogP1.45
Rot. Bonds7

About 2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide

2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide (PubChem CID 648101) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide
PubChem CID648101
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide
SMILESCOc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1
InChIInChI=1S/C25H31N7O3/c1-16(33)28-22(14-17-6-8-19(35-2)9-7-17)23(34)29-18-10-12-31(13-11-18)24-20-4-3-5-21(20)30-25-26-15-27-32(24)25/h6-9,15,18,22H,3-5,10-14H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyUTFUZWYACOSFML-UHFFFAOYSA-N
XLogP1.45
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide?
The IUPAC name of 2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide (CID 648101) is 2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide.
What is the SMILES notation for 2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide?
The canonical SMILES for 2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide is COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1.
What is the InChIKey of 2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide?
The InChIKey is UTFUZWYACOSFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-16(33)28-22(14-17-6-8-19(35-2)9-7-17)23(34)29-18-10-12-31(13-11-18)24-20-4-3-5-21(20)30-25-26-15-27-32(24)25/h6-9,15,18,22H,3-5,10-14H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of 2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide?
2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide has a molecular weight of 477.57 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-methoxyphenyl)-N-[1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-yl]propanamide is sourced from PubChem (CID 648101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).