3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

C25H26N10O — CID 122663073

IUPAC3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESC[C@H](Nc1nccc(N)c1-c1nnn(C)n1)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C25H26N10O/c1-14(29-23-22(19(26)9-10-27-23)24-30-32-34(3)31-24)20-11-15-5-4-6-18(16-12-28-33(2)13-16)21(15)25(36)35(20)17-7-8-17/h4-6,9-14,17H,7-8H2,1-3H3,(H3,26,27,29)/t14-/m0/s1
InChIKeyHJVDOBLEMGOCTH-AWEZNQCLSA-N
MW482.55 g/mol
LogP3.08
Rot. Bonds6

About 3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 122663073) has the molecular formula C25H26N10O and a molecular weight of 482.55 g/mol. Its IUPAC name is 3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID122663073
Molecular FormulaC25H26N10O
Molecular Weight482.55 g/mol
Exact Mass482.23
IUPAC Name3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESC[C@H](Nc1nccc(N)c1-c1nnn(C)n1)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C25H26N10O/c1-14(29-23-22(19(26)9-10-27-23)24-30-32-34(3)31-24)20-11-15-5-4-6-18(16-12-28-33(2)13-16)21(15)25(36)35(20)17-7-8-17/h4-6,9-14,17H,7-8H2,1-3H3,(H3,26,27,29)/t14-/m0/s1
InChIKeyHJVDOBLEMGOCTH-AWEZNQCLSA-N
XLogP3.08
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 122663073) is 3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is C[C@H](Nc1nccc(N)c1-c1nnn(C)n1)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.
What is the InChIKey of 3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is HJVDOBLEMGOCTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H26N10O/c1-14(29-23-22(19(26)9-10-27-23)24-30-32-34(3)31-24)20-11-15-5-4-6-18(16-12-28-33(2)13-16)21(15)25(36)35(20)17-7-8-17/h4-6,9-14,17H,7-8H2,1-3H3,(H3,26,27,29)/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 482.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 122663073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).