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

C23H29N5O2 — CID 118251286

IUPAC3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESNC/C=C/C(=O)N1CCC(C(Nc2cc(-c3ccncc3)c[nH]c2=O)C2CC2)CC1
InChIInChI=1S/C23H29N5O2/c24-9-1-2-21(29)28-12-7-18(8-13-28)22(17-3-4-17)27-20-14-19(15-26-23(20)30)16-5-10-25-11-6-16/h1-2,5-6,10-11,14-15,17-18,22,27H,3-4,7-9,12-13,24H2,(H,26,30)/b2-1+
InChIKeyMCYLCBIZGWZWTK-OWOJBTEDSA-N
MW407.52 g/mol
LogP2.38
Rot. Bonds7

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

3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (PubChem CID 118251286) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
PubChem CID118251286
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
SMILESNC/C=C/C(=O)N1CCC(C(Nc2cc(-c3ccncc3)c[nH]c2=O)C2CC2)CC1
InChIInChI=1S/C23H29N5O2/c24-9-1-2-21(29)28-12-7-18(8-13-28)22(17-3-4-17)27-20-14-19(15-26-23(20)30)16-5-10-25-11-6-16/h1-2,5-6,10-11,14-15,17-18,22,27H,3-4,7-9,12-13,24H2,(H,26,30)/b2-1+
InChIKeyMCYLCBIZGWZWTK-OWOJBTEDSA-N
XLogP2.38
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one (CID 118251286) is 3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is NC/C=C/C(=O)N1CCC(C(Nc2cc(-c3ccncc3)c[nH]c2=O)C2CC2)CC1.
What is the InChIKey of 3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
The InChIKey is MCYLCBIZGWZWTK-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H29N5O2/c24-9-1-2-21(29)28-12-7-18(8-13-28)22(17-3-4-17)27-20-14-19(15-26-23(20)30)16-5-10-25-11-6-16/h1-2,5-6,10-11,14-15,17-18,22,27H,3-4,7-9,12-13,24H2,(H,26,30)/b2-1+.
What are the key properties of 3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one?
3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one has a molecular weight of 407.52 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 118251286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).