(3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide

C19H29N7O2 — CID 95552824

IUPAC(3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(C2CCN(c3ncnc4nc[nH]c34)CC2)C1
InChIInChI=1S/C19H29N7O2/c1-28-10-6-20-19(27)14-3-2-7-26(11-14)15-4-8-25(9-5-15)18-16-17(22-12-21-16)23-13-24-18/h12-15H,2-11H2,1H3,(H,20,27)(H,21,22,23,24)/t14-/m0/s1
InChIKeyOBCLEKHFLRQQEA-AWEZNQCLSA-N
MW387.49 g/mol
LogP0.80
Rot. Bonds6

About (3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide

(3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide (PubChem CID 95552824) has the molecular formula C19H29N7O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is (3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide
PubChem CID95552824
Molecular FormulaC19H29N7O2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Name(3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(C2CCN(c3ncnc4nc[nH]c34)CC2)C1
InChIInChI=1S/C19H29N7O2/c1-28-10-6-20-19(27)14-3-2-7-26(11-14)15-4-8-25(9-5-15)18-16-17(22-12-21-16)23-13-24-18/h12-15H,2-11H2,1H3,(H,20,27)(H,21,22,23,24)/t14-/m0/s1
InChIKeyOBCLEKHFLRQQEA-AWEZNQCLSA-N
XLogP0.80
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide (CID 95552824) is (3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide is COCCNC(=O)[C@H]1CCCN(C2CCN(c3ncnc4nc[nH]c34)CC2)C1.
What is the InChIKey of (3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide?
The InChIKey is OBCLEKHFLRQQEA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N7O2/c1-28-10-6-20-19(27)14-3-2-7-26(11-14)15-4-8-25(9-5-15)18-16-17(22-12-21-16)23-13-24-18/h12-15H,2-11H2,1H3,(H,20,27)(H,21,22,23,24)/t14-/m0/s1.
What are the key properties of (3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide?
(3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95552824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).