[4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone

C23H34N4O — CID 138049091

IUPAC[4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)N1CCC(C2CCCN(c3ncnc4c3CCC4)CC2)CC1
InChIInChI=1S/C23H34N4O/c1-16-14-20(16)23(28)27-12-8-18(9-13-27)17-4-3-10-26(11-7-17)22-19-5-2-6-21(19)24-15-25-22/h15-18,20H,2-14H2,1H3/t16-,17?,20-/m0/s1
InChIKeyLCJNMFGVAVPLTC-CGOHPFHYSA-N
MW382.55 g/mol
LogP3.47
Rot. Bonds3

About [4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone

[4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone (PubChem CID 138049091) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is [4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
PubChem CID138049091
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name[4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)N1CCC(C2CCCN(c3ncnc4c3CCC4)CC2)CC1
InChIInChI=1S/C23H34N4O/c1-16-14-20(16)23(28)27-12-8-18(9-13-27)17-4-3-10-26(11-7-17)22-19-5-2-6-21(19)24-15-25-22/h15-18,20H,2-14H2,1H3/t16-,17?,20-/m0/s1
InChIKeyLCJNMFGVAVPLTC-CGOHPFHYSA-N
XLogP3.47
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The IUPAC name of [4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone (CID 138049091) is [4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone.
What is the SMILES notation for [4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The canonical SMILES for [4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone is C[C@H]1C[C@@H]1C(=O)N1CCC(C2CCCN(c3ncnc4c3CCC4)CC2)CC1.
What is the InChIKey of [4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The InChIKey is LCJNMFGVAVPLTC-CGOHPFHYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-16-14-20(16)23(28)27-12-8-18(9-13-27)17-4-3-10-26(11-7-17)22-19-5-2-6-21(19)24-15-25-22/h15-18,20H,2-14H2,1H3/t16-,17?,20-/m0/s1.
What are the key properties of [4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
[4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone has a molecular weight of 382.55 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone is sourced from PubChem (CID 138049091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).