(4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone

C22H32N6O — CID 20912571

IUPAC(4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
SMILESCC1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1
InChIInChI=1S/C22H32N6O/c1-16-6-11-27(12-7-16)22(29)17-8-13-26(14-9-17)20-19-21(24-15-23-20)28-10-4-2-3-5-18(28)25-19/h15-17H,2-14H2,1H3
InChIKeyPDFCQNQTCNIMQT-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.03
Rot. Bonds2

About (4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone

(4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone (PubChem CID 20912571) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
PubChem CID20912571
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name(4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
SMILESCC1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1
InChIInChI=1S/C22H32N6O/c1-16-6-11-27(12-7-16)22(29)17-8-13-26(14-9-17)20-19-21(24-15-23-20)28-10-4-2-3-5-18(28)25-19/h15-17H,2-14H2,1H3
InChIKeyPDFCQNQTCNIMQT-UHFFFAOYSA-N
XLogP3.03
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone (CID 20912571) is (4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone is CC1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
The InChIKey is PDFCQNQTCNIMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-16-6-11-27(12-7-16)22(29)17-8-13-26(14-9-17)20-19-21(24-15-23-20)28-10-4-2-3-5-18(28)25-19/h15-17H,2-14H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
(4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone has a molecular weight of 396.54 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 20912571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).