1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C29H40N4O2 — CID 139398777

IUPAC1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESC/C=C(\CC)c1ccc2c(c1C)CC(CC)CN2c1nn(C2CCOC2)c2c1CN(C(C)=O)CC2
InChIInChI=1S/C29H40N4O2/c1-6-21-15-25-19(4)24(22(7-2)8-3)9-10-27(25)32(16-21)29-26-17-31(20(5)34)13-11-28(26)33(30-29)23-12-14-35-18-23/h7,9-10,21,23H,6,8,11-18H2,1-5H3/b22-7+
InChIKeyLYRQKFVGXVBCMV-QPJQQBGISA-N
MW476.67 g/mol
LogP5.59
Rot. Bonds5

About 1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139398777) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID139398777
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESC/C=C(\CC)c1ccc2c(c1C)CC(CC)CN2c1nn(C2CCOC2)c2c1CN(C(C)=O)CC2
InChIInChI=1S/C29H40N4O2/c1-6-21-15-25-19(4)24(22(7-2)8-3)9-10-27(25)32(16-21)29-26-17-31(20(5)34)13-11-28(26)33(30-29)23-12-14-35-18-23/h7,9-10,21,23H,6,8,11-18H2,1-5H3/b22-7+
InChIKeyLYRQKFVGXVBCMV-QPJQQBGISA-N
XLogP5.59
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139398777) is 1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is C/C=C(\CC)c1ccc2c(c1C)CC(CC)CN2c1nn(C2CCOC2)c2c1CN(C(C)=O)CC2.
What is the InChIKey of 1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is LYRQKFVGXVBCMV-QPJQQBGISA-N. The full InChI is InChI=1S/C29H40N4O2/c1-6-21-15-25-19(4)24(22(7-2)8-3)9-10-27(25)32(16-21)29-26-17-31(20(5)34)13-11-28(26)33(30-29)23-12-14-35-18-23/h7,9-10,21,23H,6,8,11-18H2,1-5H3/b22-7+.
What are the key properties of 1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 476.67 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-ethyl-5-methyl-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139398777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).