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

C24H27N5O3 — CID 59756067

IUPAC5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one
SMILES[C-]#[N+]CCCN1CCN(c2ncccc2-c2nc3cc(OC)cc(CC)c3c(=O)o2)CC1
InChIInChI=1S/C24H27N5O3/c1-4-17-15-18(31-3)16-20-21(17)24(30)32-23(27-20)19-7-5-9-26-22(19)29-13-11-28(12-14-29)10-6-8-25-2/h5,7,9,15-16H,4,6,8,10-14H2,1,3H3
InChIKeyFKIAHLUETCNZLT-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.25
Rot. Bonds7

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

5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one (PubChem CID 59756067) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one
PubChem CID59756067
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one
SMILES[C-]#[N+]CCCN1CCN(c2ncccc2-c2nc3cc(OC)cc(CC)c3c(=O)o2)CC1
InChIInChI=1S/C24H27N5O3/c1-4-17-15-18(31-3)16-20-21(17)24(30)32-23(27-20)19-7-5-9-26-22(19)29-13-11-28(12-14-29)10-6-8-25-2/h5,7,9,15-16H,4,6,8,10-14H2,1,3H3
InChIKeyFKIAHLUETCNZLT-UHFFFAOYSA-N
XLogP3.25
TPSA76.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one?
The IUPAC name of 5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one (CID 59756067) is 5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one is [C-]#[N+]CCCN1CCN(c2ncccc2-c2nc3cc(OC)cc(CC)c3c(=O)o2)CC1.
What is the InChIKey of 5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one?
The InChIKey is FKIAHLUETCNZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-4-17-15-18(31-3)16-20-21(17)24(30)32-23(27-20)19-7-5-9-26-22(19)29-13-11-28(12-14-29)10-6-8-25-2/h5,7,9,15-16H,4,6,8,10-14H2,1,3H3.
What are the key properties of 5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one?
5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one has a molecular weight of 433.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 59756067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).