1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide

C21H26N4O2 — CID 152826222

IUPAC1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide
SMILESCC#Cc1cnc(N2C[C@@H](N)C[C@H](CC)C2)c2cc(OC)c(C(N)=O)cc12
InChIInChI=1S/C21H26N4O2/c1-4-6-14-10-24-21(25-11-13(5-2)7-15(22)12-25)17-9-19(27-3)18(20(23)26)8-16(14)17/h8-10,13,15H,5,7,11-12,22H2,1-3H3,(H2,23,26)/t13-,15-/m0/s1
InChIKeySVDKUPYSKWZEHP-ZFWWWQNUSA-N
MW366.47 g/mol
LogP2.28
Rot. Bonds4

About 1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide

1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide (PubChem CID 152826222) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide
PubChem CID152826222
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide
SMILESCC#Cc1cnc(N2C[C@@H](N)C[C@H](CC)C2)c2cc(OC)c(C(N)=O)cc12
InChIInChI=1S/C21H26N4O2/c1-4-6-14-10-24-21(25-11-13(5-2)7-15(22)12-25)17-9-19(27-3)18(20(23)26)8-16(14)17/h8-10,13,15H,5,7,11-12,22H2,1-3H3,(H2,23,26)/t13-,15-/m0/s1
InChIKeySVDKUPYSKWZEHP-ZFWWWQNUSA-N
XLogP2.28
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide?
The IUPAC name of 1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide (CID 152826222) is 1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide?
The canonical SMILES for 1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide is CC#Cc1cnc(N2C[C@@H](N)C[C@H](CC)C2)c2cc(OC)c(C(N)=O)cc12.
What is the InChIKey of 1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide?
The InChIKey is SVDKUPYSKWZEHP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-4-6-14-10-24-21(25-11-13(5-2)7-15(22)12-25)17-9-19(27-3)18(20(23)26)8-16(14)17/h8-10,13,15H,5,7,11-12,22H2,1-3H3,(H2,23,26)/t13-,15-/m0/s1.
What are the key properties of 1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide?
1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide is sourced from PubChem (CID 152826222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).