2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one

C24H30N2O2 — CID 52942408

IUPAC2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one
SMILESCCCC(=O)C(N)CC1=CC(OC)=CN2C(=C1)C1=CC=CCC13CCCC=C23
InChIInChI=1S/C24H30N2O2/c1-3-8-22(27)20(25)14-17-13-18(28-2)16-26-21(15-17)19-9-4-6-11-24(19)12-7-5-10-23(24)26/h4,6,9-10,13,15-16,20H,3,5,7-8,11-12,14,25H2,1-2H3
InChIKeyNCDDOKYQRTXQNS-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.64
Rot. Bonds6

About 2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one

2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one (PubChem CID 52942408) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one.

Molecular Properties

Compound Name2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one
PubChem CID52942408
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one
SMILESCCCC(=O)C(N)CC1=CC(OC)=CN2C(=C1)C1=CC=CCC13CCCC=C23
InChIInChI=1S/C24H30N2O2/c1-3-8-22(27)20(25)14-17-13-18(28-2)16-26-21(15-17)19-9-4-6-11-24(19)12-7-5-10-23(24)26/h4,6,9-10,13,15-16,20H,3,5,7-8,11-12,14,25H2,1-2H3
InChIKeyNCDDOKYQRTXQNS-UHFFFAOYSA-N
XLogP4.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one?
The IUPAC name of 2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one (CID 52942408) is 2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one.
What is the SMILES notation for 2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one?
The canonical SMILES for 2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one is CCCC(=O)C(N)CC1=CC(OC)=CN2C(=C1)C1=CC=CCC13CCCC=C23.
What is the InChIKey of 2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one?
The InChIKey is NCDDOKYQRTXQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-3-8-22(27)20(25)14-17-13-18(28-2)16-26-21(15-17)19-9-4-6-11-24(19)12-7-5-10-23(24)26/h4,6,9-10,13,15-16,20H,3,5,7-8,11-12,14,25H2,1-2H3.
What are the key properties of 2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one?
2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one has a molecular weight of 378.52 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(17-methoxy-1-azatetracyclo[11.5.0.02,7.07,12]octadeca-2,9,11,13,15,17-hexaen-15-yl)hexan-3-one is sourced from PubChem (CID 52942408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).