2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol

C35H48N4O — CID 170020041

IUPAC2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
SMILESC=C(C)C1=C(/C=C(/C)C(C)CC)C=C(C2=CC(=C3CCC3)N3C=C(N4CCN(CCO)CC4)C=CC3=N2)C(C)C1
InChIInChI=1S/C35H48N4O/c1-7-25(4)26(5)19-29-21-32(27(6)20-31(29)24(2)3)33-22-34(28-9-8-10-28)39-23-30(11-12-35(39)36-33)38-15-13-37(14-16-38)17-18-40/h11-12,19,21-23,25,27,40H,2,7-10,13-18,20H2,1,3-6H3/b26-19-
InChIKeyGTEWRRDTPXYKFM-XHPQRKPJSA-N
MW540.80 g/mol
LogP6.87
Rot. Bonds8

About 2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol

2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol (PubChem CID 170020041) has the molecular formula C35H48N4O and a molecular weight of 540.80 g/mol. Its IUPAC name is 2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
PubChem CID170020041
Molecular FormulaC35H48N4O
Molecular Weight540.80 g/mol
Exact Mass540.38
IUPAC Name2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol
SMILESC=C(C)C1=C(/C=C(/C)C(C)CC)C=C(C2=CC(=C3CCC3)N3C=C(N4CCN(CCO)CC4)C=CC3=N2)C(C)C1
InChIInChI=1S/C35H48N4O/c1-7-25(4)26(5)19-29-21-32(27(6)20-31(29)24(2)3)33-22-34(28-9-8-10-28)39-23-30(11-12-35(39)36-33)38-15-13-37(14-16-38)17-18-40/h11-12,19,21-23,25,27,40H,2,7-10,13-18,20H2,1,3-6H3/b26-19-
InChIKeyGTEWRRDTPXYKFM-XHPQRKPJSA-N
XLogP6.87
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol (CID 170020041) is 2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol is C=C(C)C1=C(/C=C(/C)C(C)CC)C=C(C2=CC(=C3CCC3)N3C=C(N4CCN(CCO)CC4)C=CC3=N2)C(C)C1.
What is the InChIKey of 2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?
The InChIKey is GTEWRRDTPXYKFM-XHPQRKPJSA-N. The full InChI is InChI=1S/C35H48N4O/c1-7-25(4)26(5)19-29-21-32(27(6)20-31(29)24(2)3)33-22-34(28-9-8-10-28)39-23-30(11-12-35(39)36-33)38-15-13-37(14-16-38)17-18-40/h11-12,19,21-23,25,27,40H,2,7-10,13-18,20H2,1,3-6H3/b26-19-.
What are the key properties of 2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol?
2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol has a molecular weight of 540.80 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-cyclobutylidene-2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]pyrido[1,2-a]pyrimidin-7-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 170020041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).