N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine

C27H29N3O — CID 13180190

IUPACN,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine
SMILESCC(CN(C)C)CN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21
InChIInChI=1S/C27H29N3O/c1-19(17-29(2)3)18-30-23-15-9-7-13-21(23)25-26(20-11-5-4-6-12-20)28-31-27(25)22-14-8-10-16-24(22)30/h4-16,19,25,27H,17-18H2,1-3H3
InChIKeyLNJBBZFDTXABQV-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.60
Rot. Bonds5

About N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine

N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine (PubChem CID 13180190) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine.

Molecular Properties

Compound NameN,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine
PubChem CID13180190
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC NameN,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine
SMILESCC(CN(C)C)CN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21
InChIInChI=1S/C27H29N3O/c1-19(17-29(2)3)18-30-23-15-9-7-13-21(23)25-26(20-11-5-4-6-12-20)28-31-27(25)22-14-8-10-16-24(22)30/h4-16,19,25,27H,17-18H2,1-3H3
InChIKeyLNJBBZFDTXABQV-UHFFFAOYSA-N
XLogP5.60
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine?
The IUPAC name of N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine (CID 13180190) is N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine.
What is the SMILES notation for N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine?
The canonical SMILES for N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine is CC(CN(C)C)CN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.
What is the InChIKey of N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine?
The InChIKey is LNJBBZFDTXABQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-19(17-29(2)3)18-30-23-15-9-7-13-21(23)25-26(20-11-5-4-6-12-20)28-31-27(25)22-14-8-10-16-24(22)30/h4-16,19,25,27H,17-18H2,1-3H3.
What are the key properties of N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine?
N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine has a molecular weight of 411.55 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-3-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)propan-1-amine is sourced from PubChem (CID 13180190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).