N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide

C24H37N7O — CID 20912544

IUPACN-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCCC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C24H37N7O/c32-24(25-11-7-14-29-12-4-2-5-13-29)19-9-16-30(17-10-19)22-21-23(27-18-26-22)31-15-6-1-3-8-20(31)28-21/h18-19H,1-17H2,(H,25,32)
InChIKeyCHBCVJSXUSUCOY-UHFFFAOYSA-N
MW439.61 g/mol
LogP2.76
Rot. Bonds6

About N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide

N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (PubChem CID 20912544) has the molecular formula C24H37N7O and a molecular weight of 439.61 g/mol. Its IUPAC name is N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
PubChem CID20912544
Molecular FormulaC24H37N7O
Molecular Weight439.61 g/mol
Exact Mass439.31
IUPAC NameN-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCCC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C24H37N7O/c32-24(25-11-7-14-29-12-4-2-5-13-29)19-9-16-30(17-10-19)22-21-23(27-18-26-22)31-15-6-1-3-8-20(31)28-21/h18-19H,1-17H2,(H,25,32)
InChIKeyCHBCVJSXUSUCOY-UHFFFAOYSA-N
XLogP2.76
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 52.76
H-Bond Donors ≤ 51
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 N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (CID 20912544) is N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is O=C(NCCCN1CCCCC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1.
What is the InChIKey of N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The InChIKey is CHBCVJSXUSUCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O/c32-24(25-11-7-14-29-12-4-2-5-13-29)19-9-16-30(17-10-19)22-21-23(27-18-26-22)31-15-6-1-3-8-20(31)28-21/h18-19H,1-17H2,(H,25,32).
What are the key properties of N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide has a molecular weight of 439.61 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-piperidin-1-ylpropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20912544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).