2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

C28H35N7O3 — CID 167231222

IUPAC2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILES[H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)C4CCN(c5ncccn5)CC4)CC3)C2=O)cc1OC
InChIInChI=1S/C28H35N7O3/c1-38-24-17-22(3-4-23(24)21(18-29)19-30)35-16-9-28(26(35)37)7-14-33(15-8-28)25(36)20-5-12-34(13-6-20)27-31-10-2-11-32-27/h2-4,10-11,17-20,29H,5-9,12-16,30H2,1H3/b21-19+,29-18+
InChIKeyQBLQVYSHEMDMOD-GPTKEVBCSA-N
MW517.63 g/mol
LogP2.70
Rot. Bonds6

About 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231222) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID167231222
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILES[H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)C4CCN(c5ncccn5)CC4)CC3)C2=O)cc1OC
InChIInChI=1S/C28H35N7O3/c1-38-24-17-22(3-4-23(24)21(18-29)19-30)35-16-9-28(26(35)37)7-14-33(15-8-28)25(36)20-5-12-34(13-6-20)27-31-10-2-11-32-27/h2-4,10-11,17-20,29H,5-9,12-16,30H2,1H3/b21-19+,29-18+
InChIKeyQBLQVYSHEMDMOD-GPTKEVBCSA-N
XLogP2.70
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 167231222) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)C4CCN(c5ncccn5)CC4)CC3)C2=O)cc1OC.
What is the InChIKey of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is QBLQVYSHEMDMOD-GPTKEVBCSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-38-24-17-22(3-4-23(24)21(18-29)19-30)35-16-9-28(26(35)37)7-14-33(15-8-28)25(36)20-5-12-34(13-6-20)27-31-10-2-11-32-27/h2-4,10-11,17-20,29H,5-9,12-16,30H2,1H3/b21-19+,29-18+.
What are the key properties of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 517.63 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).