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

C27H33N5O3 — CID 45273583

IUPAC5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCOc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)nc2c1
InChIInChI=1S/C27H33N5O3/c1-30-10-7-19(8-11-30)31-12-14-32(15-13-31)25-21(4-3-9-28-25)26-29-23-17-20(34-2)16-22(18-5-6-18)24(23)27(33)35-26/h3-4,9,16-19H,5-8,10-15H2,1-2H3
InChIKeyQYOQPXSPQKIITP-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.35
Rot. Bonds5

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

5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one (PubChem CID 45273583) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
PubChem CID45273583
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCOc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)nc2c1
InChIInChI=1S/C27H33N5O3/c1-30-10-7-19(8-11-30)31-12-14-32(15-13-31)25-21(4-3-9-28-25)26-29-23-17-20(34-2)16-22(18-5-6-18)24(23)27(33)35-26/h3-4,9,16-19H,5-8,10-15H2,1-2H3
InChIKeyQYOQPXSPQKIITP-UHFFFAOYSA-N
XLogP3.35
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The IUPAC name of 5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one (CID 45273583) is 5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one is COc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)nc2c1.
What is the InChIKey of 5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The InChIKey is QYOQPXSPQKIITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-30-10-7-19(8-11-30)31-12-14-32(15-13-31)25-21(4-3-9-28-25)26-29-23-17-20(34-2)16-22(18-5-6-18)24(23)27(33)35-26/h3-4,9,16-19H,5-8,10-15H2,1-2H3.
What are the key properties of 5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one has a molecular weight of 475.59 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-7-methoxy-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 45273583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).