[(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

C27H28N4O2 — CID 146457444

IUPAC[(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESCC(C)Oc1cccc(-c2c3c(nn2C)[C@H](C)N(C(=O)c2ccc4ncccc4c2)CC3)c1
InChIInChI=1S/C27H28N4O2/c1-17(2)33-22-9-5-7-20(16-22)26-23-12-14-31(18(3)25(23)29-30(26)4)27(32)21-10-11-24-19(15-21)8-6-13-28-24/h5-11,13,15-18H,12,14H2,1-4H3/t18-/m0/s1
InChIKeyZXOQDXZDLZMNSV-SFHVURJKSA-N
MW440.55 g/mol
LogP5.18
Rot. Bonds4

About [(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

[(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (PubChem CID 146457444) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
PubChem CID146457444
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name[(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESCC(C)Oc1cccc(-c2c3c(nn2C)[C@H](C)N(C(=O)c2ccc4ncccc4c2)CC3)c1
InChIInChI=1S/C27H28N4O2/c1-17(2)33-22-9-5-7-20(16-22)26-23-12-14-31(18(3)25(23)29-30(26)4)27(32)21-10-11-24-19(15-21)8-6-13-28-24/h5-11,13,15-18H,12,14H2,1-4H3/t18-/m0/s1
InChIKeyZXOQDXZDLZMNSV-SFHVURJKSA-N
XLogP5.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (CID 146457444) is [(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is CC(C)Oc1cccc(-c2c3c(nn2C)[C@H](C)N(C(=O)c2ccc4ncccc4c2)CC3)c1.
What is the InChIKey of [(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The InChIKey is ZXOQDXZDLZMNSV-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-17(2)33-22-9-5-7-20(16-22)26-23-12-14-31(18(3)25(23)29-30(26)4)27(32)21-10-11-24-19(15-21)8-6-13-28-24/h5-11,13,15-18H,12,14H2,1-4H3/t18-/m0/s1.
What are the key properties of [(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
[(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone has a molecular weight of 440.55 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 146457444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).