3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one

C23H29N5O2 — CID 118250783

IUPAC3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESNC/C=C/C(=O)N1CCC[C@H](N(CC2CC2)c2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C23H29N5O2/c24-9-1-4-22(29)27-12-2-3-20(16-27)28(15-17-5-6-17)21-13-19(14-26-23(21)30)18-7-10-25-11-8-18/h1,4,7-8,10-11,13-14,17,20H,2-3,5-6,9,12,15-16,24H2,(H,26,30)/b4-1+/t20-/m0/s1
InChIKeyAZADOMHKENFIAM-DFKDPWMTSA-N
MW407.52 g/mol
LogP2.16
Rot. Bonds7

About 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one

3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 118250783) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
PubChem CID118250783
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESNC/C=C/C(=O)N1CCC[C@H](N(CC2CC2)c2cc(-c3ccncc3)c[nH]c2=O)C1
InChIInChI=1S/C23H29N5O2/c24-9-1-4-22(29)27-12-2-3-20(16-27)28(15-17-5-6-17)21-13-19(14-26-23(21)30)18-7-10-25-11-8-18/h1,4,7-8,10-11,13-14,17,20H,2-3,5-6,9,12,15-16,24H2,(H,26,30)/b4-1+/t20-/m0/s1
InChIKeyAZADOMHKENFIAM-DFKDPWMTSA-N
XLogP2.16
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250847
3-[[(3R)-1-(4-aminobut-2-enoyl)piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123141950
3-[cyclopropylmethyl-[1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118250950
3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251046
3-[[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-ethylamino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251264
3-[cyclopropylmethyl-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118250953
3-[cyclopropylmethyl-[1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123798381
3-[cyclopropylmethyl-[(3R)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251095
3-[cyclopropylmethyl-[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251096
3-[cyclopropylmethyl-[(3S)-1-[4-(propan-2-ylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123529227
3-[ethyl-[(3S)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 123612260
3-[cyclopropylmethyl-[(3R)-1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 123289487

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one (CID 118250783) is 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one is NC/C=C/C(=O)N1CCC[C@H](N(CC2CC2)c2cc(-c3ccncc3)c[nH]c2=O)C1.
What is the InChIKey of 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is AZADOMHKENFIAM-DFKDPWMTSA-N. The full InChI is InChI=1S/C23H29N5O2/c24-9-1-4-22(29)27-12-2-3-20(16-27)28(15-17-5-6-17)21-13-19(14-26-23(21)30)18-7-10-25-11-8-18/h1,4,7-8,10-11,13-14,17,20H,2-3,5-6,9,12,15-16,24H2,(H,26,30)/b4-1+/t20-/m0/s1.
What are the key properties of 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one?
3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 407.52 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 118250783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).