1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide

C20H23N3O2 — CID 146896327

IUPAC1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide
SMILESC#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3c2C(C)=C(C)C3)C1
InChIInChI=1S/C20H23N3O2/c1-4-18(24)22-14-6-5-9-23(11-14)17-8-7-15(20(21)25)16-10-12(2)13(3)19(16)17/h1,7-8,14H,5-6,9-11H2,2-3H3,(H2,21,25)(H,22,24)/t14-/m0/s1
InChIKeyUBOJJRJIPPAWIL-AWEZNQCLSA-N
MW337.42 g/mol
LogP1.85
Rot. Bonds3

About 1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide

1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide (PubChem CID 146896327) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide.

Molecular Properties

Compound Name1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide
PubChem CID146896327
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide
SMILESC#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3c2C(C)=C(C)C3)C1
InChIInChI=1S/C20H23N3O2/c1-4-18(24)22-14-6-5-9-23(11-14)17-8-7-15(20(21)25)16-10-12(2)13(3)19(16)17/h1,7-8,14H,5-6,9-11H2,2-3H3,(H2,21,25)(H,22,24)/t14-/m0/s1
InChIKeyUBOJJRJIPPAWIL-AWEZNQCLSA-N
XLogP1.85
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide
CID 147779324
2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
CID 121294025
1,2-dimethyl-7-[(1-prop-2-ynoylpiperidin-3-yl)amino]-3H-indene-4-carboxamide
CID 149302688
2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
CID 121294036
6-methyl-2-[3-(methylamino)piperidin-1-yl]pyridine-3-carboxamide
CID 55086445
4-[3-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 130416260
(1-phenylpiperidin-3-yl)urea
CID 121416777
[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzamide
CID 55084464
(2R)-2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide
CID 119883938
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide
CID 119883950
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide?
The IUPAC name of 1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide (CID 146896327) is 1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide.
What is the SMILES notation for 1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide?
The canonical SMILES for 1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide is C#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3c2C(C)=C(C)C3)C1.
What is the InChIKey of 1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide?
The InChIKey is UBOJJRJIPPAWIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-4-18(24)22-14-6-5-9-23(11-14)17-8-7-15(20(21)25)16-10-12(2)13(3)19(16)17/h1,7-8,14H,5-6,9-11H2,2-3H3,(H2,21,25)(H,22,24)/t14-/m0/s1.
What are the key properties of 1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide?
1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-7-[(3S)-3-(prop-2-ynoylamino)piperidin-1-yl]-3H-indene-4-carboxamide is sourced from PubChem (CID 146896327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).