4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C20H31N5 — CID 56884354

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESC1CCC(c2nc3c(c(N4CCN5CCCC5C4)n2)CCNCC3)C1
InChIInChI=1S/C20H31N5/c1-2-5-15(4-1)19-22-18-8-10-21-9-7-17(18)20(23-19)25-13-12-24-11-3-6-16(24)14-25/h15-16,21H,1-14H2
InChIKeyJXSIGTLUGUEBTD-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.11
Rot. Bonds2

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 56884354) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID56884354
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESC1CCC(c2nc3c(c(N4CCN5CCCC5C4)n2)CCNCC3)C1
InChIInChI=1S/C20H31N5/c1-2-5-15(4-1)19-22-18-8-10-21-9-7-17(18)20(23-19)25-13-12-24-11-3-6-16(24)14-25/h15-16,21H,1-14H2
InChIKeyJXSIGTLUGUEBTD-UHFFFAOYSA-N
XLogP2.11
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 56884354) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is C1CCC(c2nc3c(c(N4CCN5CCCC5C4)n2)CCNCC3)C1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is JXSIGTLUGUEBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5/c1-2-5-15(4-1)19-22-18-8-10-21-9-7-17(18)20(23-19)25-13-12-24-11-3-6-16(24)14-25/h15-16,21H,1-14H2.
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 341.50 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 56884354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).