1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C33H39N9O3 — CID 166070967

IUPAC1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)nc(N3C=Cc4cncnc4C3)n2)CC1
InChIInChI=1S/C33H39N9O3/c1-22(43)39-13-8-26(9-14-39)36-31-16-27(37-33(38-31)42-12-7-24-17-34-21-35-28(24)19-42)32(45)41-15-10-29(30(44)20-41)40-11-6-23-4-2-3-5-25(23)18-40/h2-5,7,12,16-17,21,26,29-30,44H,6,8-11,13-15,18-20H2,1H3,(H,36,37,38)/t29-,30-/m1/s1
InChIKeyOOVSNTFQGNGYBU-LOYHVIPDSA-N
MW609.74 g/mol
LogP2.31
Rot. Bonds5

About 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 166070967) has the molecular formula C33H39N9O3 and a molecular weight of 609.74 g/mol. Its IUPAC name is 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID166070967
Molecular FormulaC33H39N9O3
Molecular Weight609.74 g/mol
Exact Mass609.32
IUPAC Name1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)nc(N3C=Cc4cncnc4C3)n2)CC1
InChIInChI=1S/C33H39N9O3/c1-22(43)39-13-8-26(9-14-39)36-31-16-27(37-33(38-31)42-12-7-24-17-34-21-35-28(24)19-42)32(45)41-15-10-29(30(44)20-41)40-11-6-23-4-2-3-5-25(23)18-40/h2-5,7,12,16-17,21,26,29-30,44H,6,8-11,13-15,18-20H2,1H3,(H,36,37,38)/t29-,30-/m1/s1
InChIKeyOOVSNTFQGNGYBU-LOYHVIPDSA-N
XLogP2.31
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.74
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 166070967) is 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2cc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)nc(N3C=Cc4cncnc4C3)n2)CC1.
What is the InChIKey of 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is OOVSNTFQGNGYBU-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H39N9O3/c1-22(43)39-13-8-26(9-14-39)36-31-16-27(37-33(38-31)42-12-7-24-17-34-21-35-28(24)19-42)32(45)41-15-10-29(30(44)20-41)40-11-6-23-4-2-3-5-25(23)18-40/h2-5,7,12,16-17,21,26,29-30,44H,6,8-11,13-15,18-20H2,1H3,(H,36,37,38)/t29-,30-/m1/s1.
What are the key properties of 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 609.74 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-(8H-pyrido[3,4-d]pyrimidin-7-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 166070967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).