1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one

C36H42N10O3 — CID 164793385

IUPAC1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(N2CCC(C(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)CC2)CC1
InChIInChI=1S/C36H42N10O3/c1-2-30(47)44-15-10-27(11-16-44)43-12-7-23(8-13-43)35(48)45-14-9-24-17-22(3-4-26(24)20-45)19-46-34-31(33(37)39-21-40-34)32(42-46)25-5-6-29-28(18-25)41-36(38)49-29/h3-6,17-18,21,23,27H,2,7-16,19-20H2,1H3,(H2,38,41)(H2,37,39,40)
InChIKeyHQYZCGRAXDMASK-UHFFFAOYSA-N
MW662.80 g/mol
LogP3.84
Rot. Bonds6

About 1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one

1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 164793385) has the molecular formula C36H42N10O3 and a molecular weight of 662.80 g/mol. Its IUPAC name is 1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID164793385
Molecular FormulaC36H42N10O3
Molecular Weight662.80 g/mol
Exact Mass662.34
IUPAC Name1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(N2CCC(C(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)CC2)CC1
InChIInChI=1S/C36H42N10O3/c1-2-30(47)44-15-10-27(11-16-44)43-12-7-23(8-13-43)35(48)45-14-9-24-17-22(3-4-26(24)20-45)19-46-34-31(33(37)39-21-40-34)32(42-46)25-5-6-29-28(18-25)41-36(38)49-29/h3-6,17-18,21,23,27H,2,7-16,19-20H2,1H3,(H2,38,41)(H2,37,39,40)
InChIKeyHQYZCGRAXDMASK-UHFFFAOYSA-N
XLogP3.84
TPSA165.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one 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 1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one (CID 164793385) is 1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(N2CCC(C(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is HQYZCGRAXDMASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N10O3/c1-2-30(47)44-15-10-27(11-16-44)43-12-7-23(8-13-43)35(48)45-14-9-24-17-22(3-4-26(24)20-45)19-46-34-31(33(37)39-21-40-34)32(42-46)25-5-6-29-28(18-25)41-36(38)49-29/h3-6,17-18,21,23,27H,2,7-16,19-20H2,1H3,(H2,38,41)(H2,37,39,40).
What are the key properties of 1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 662.80 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 164793385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).