2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one

C24H28N4O3 — CID 45269270

IUPAC2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CC4CC4)CC3)oc(=O)c12
InChIInChI=1S/C24H28N4O3/c1-3-17-13-18(30-2)14-20-21(17)24(29)31-23(26-20)19-5-4-8-25-22(19)28-11-9-27(10-12-28)15-16-6-7-16/h4-5,8,13-14,16H,3,6-7,9-12,15H2,1-2H3
InChIKeyURSQPYXIQMPVNM-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.35
Rot. Bonds6

About 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one

2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one (PubChem CID 45269270) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
PubChem CID45269270
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CC4CC4)CC3)oc(=O)c12
InChIInChI=1S/C24H28N4O3/c1-3-17-13-18(30-2)14-20-21(17)24(29)31-23(26-20)19-5-4-8-25-22(19)28-11-9-27(10-12-28)15-16-6-7-16/h4-5,8,13-14,16H,3,6-7,9-12,15H2,1-2H3
InChIKeyURSQPYXIQMPVNM-UHFFFAOYSA-N
XLogP3.35
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one (CID 45269270) is 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one is CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CC4CC4)CC3)oc(=O)c12.
What is the InChIKey of 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
The InChIKey is URSQPYXIQMPVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-3-17-13-18(30-2)14-20-21(17)24(29)31-23(26-20)19-5-4-8-25-22(19)28-11-9-27(10-12-28)15-16-6-7-16/h4-5,8,13-14,16H,3,6-7,9-12,15H2,1-2H3.
What are the key properties of 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one has a molecular weight of 420.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 45269270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).