N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C31H43N5O3 — CID 4078913

IUPACN-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)NC(CO)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C31H43N5O3/c1-23(12-13-26-25(3)11-7-14-31(26,4)5)9-6-10-24(2)21-28(38)34-27(22-37)29(39)35-17-19-36(20-18-35)30-32-15-8-16-33-30/h6,8-10,12-13,15-16,21,27,37H,7,11,14,17-20,22H2,1-5H3,(H,34,38)
InChIKeyDZZJOPIJARPJTK-UHFFFAOYSA-N
MW533.72 g/mol
LogP4.13
Rot. Bonds9

About N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 4078913) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID4078913
Molecular FormulaC31H43N5O3
Molecular Weight533.72 g/mol
Exact Mass533.34
IUPAC NameN-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)NC(CO)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C31H43N5O3/c1-23(12-13-26-25(3)11-7-14-31(26,4)5)9-6-10-24(2)21-28(38)34-27(22-37)29(39)35-17-19-36(20-18-35)30-32-15-8-16-33-30/h6,8-10,12-13,15-16,21,27,37H,7,11,14,17-20,22H2,1-5H3,(H,34,38)
InChIKeyDZZJOPIJARPJTK-UHFFFAOYSA-N
XLogP4.13
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 4078913) is N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)NC(CO)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is DZZJOPIJARPJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-23(12-13-26-25(3)11-7-14-31(26,4)5)9-6-10-24(2)21-28(38)34-27(22-37)29(39)35-17-19-36(20-18-35)30-32-15-8-16-33-30/h6,8-10,12-13,15-16,21,27,37H,7,11,14,17-20,22H2,1-5H3,(H,34,38).
What are the key properties of N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 533.72 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 4078913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).