[2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate

C33H38N6O2 — CID 69417615

IUPAC[2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate
SMILESCC(Cc1cccc(C(OC(N)=O)C(C)(C)C)c1)Nc1nccc([C@@H]2CCc3cnc(-c4ccccc4)cc3N2)n1
InChIInChI=1S/C33H38N6O2/c1-21(17-22-9-8-12-24(18-22)30(33(2,3)4)41-31(34)40)37-32-35-16-15-27(39-32)26-14-13-25-20-36-28(19-29(25)38-26)23-10-6-5-7-11-23/h5-12,15-16,18-21,26,30,38H,13-14,17H2,1-4H3,(H2,34,40)(H,35,37,39)/t21?,26-,30?/m0/s1
InChIKeyLJWBNTULAMFHMV-GGZQPEMISA-N
MW550.71 g/mol
LogP6.86
Rot. Bonds8

About [2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate

[2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate (PubChem CID 69417615) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is [2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate.

Molecular Properties

Compound Name[2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate
PubChem CID69417615
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name[2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate
SMILESCC(Cc1cccc(C(OC(N)=O)C(C)(C)C)c1)Nc1nccc([C@@H]2CCc3cnc(-c4ccccc4)cc3N2)n1
InChIInChI=1S/C33H38N6O2/c1-21(17-22-9-8-12-24(18-22)30(33(2,3)4)41-31(34)40)37-32-35-16-15-27(39-32)26-14-13-25-20-36-28(19-29(25)38-26)23-10-6-5-7-11-23/h5-12,15-16,18-21,26,30,38H,13-14,17H2,1-4H3,(H2,34,40)(H,35,37,39)/t21?,26-,30?/m0/s1
InChIKeyLJWBNTULAMFHMV-GGZQPEMISA-N
XLogP6.86
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate 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 [2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate?
The IUPAC name of [2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate (CID 69417615) is [2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate.
What is the SMILES notation for [2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate?
The canonical SMILES for [2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate is CC(Cc1cccc(C(OC(N)=O)C(C)(C)C)c1)Nc1nccc([C@@H]2CCc3cnc(-c4ccccc4)cc3N2)n1.
What is the InChIKey of [2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate?
The InChIKey is LJWBNTULAMFHMV-GGZQPEMISA-N. The full InChI is InChI=1S/C33H38N6O2/c1-21(17-22-9-8-12-24(18-22)30(33(2,3)4)41-31(34)40)37-32-35-16-15-27(39-32)26-14-13-25-20-36-28(19-29(25)38-26)23-10-6-5-7-11-23/h5-12,15-16,18-21,26,30,38H,13-14,17H2,1-4H3,(H2,34,40)(H,35,37,39)/t21?,26-,30?/m0/s1.
What are the key properties of [2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate?
[2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate has a molecular weight of 550.71 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-[3-[2-[[4-[(2S)-7-phenyl-1,2,3,4-tetrahydro-1,6-naphthyridin-2-yl]pyrimidin-2-yl]amino]propyl]phenyl]propyl] carbamate is sourced from PubChem (CID 69417615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).