N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide

C28H40N4O — CID 142228420

IUPACN-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide
SMILESCN(C)c1nc(CCC2CC23CCC(CNC(=O)C2CCCCC2)CC3)nc2ccccc12
InChIInChI=1S/C28H40N4O/c1-32(2)26-23-10-6-7-11-24(23)30-25(31-26)13-12-22-18-28(22)16-14-20(15-17-28)19-29-27(33)21-8-4-3-5-9-21/h6-7,10-11,20-22H,3-5,8-9,12-19H2,1-2H3,(H,29,33)
InChIKeyPBJNHEQUTGOULR-UHFFFAOYSA-N
MW448.66 g/mol
LogP5.52
Rot. Bonds7

About N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide

N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide (PubChem CID 142228420) has the molecular formula C28H40N4O and a molecular weight of 448.66 g/mol. Its IUPAC name is N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide
PubChem CID142228420
Molecular FormulaC28H40N4O
Molecular Weight448.66 g/mol
Exact Mass448.32
IUPAC NameN-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide
SMILESCN(C)c1nc(CCC2CC23CCC(CNC(=O)C2CCCCC2)CC3)nc2ccccc12
InChIInChI=1S/C28H40N4O/c1-32(2)26-23-10-6-7-11-24(23)30-25(31-26)13-12-22-18-28(22)16-14-20(15-17-28)19-29-27(33)21-8-4-3-5-9-21/h6-7,10-11,20-22H,3-5,8-9,12-19H2,1-2H3,(H,29,33)
InChIKeyPBJNHEQUTGOULR-UHFFFAOYSA-N
XLogP5.52
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide (CID 142228420) is N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide is CN(C)c1nc(CCC2CC23CCC(CNC(=O)C2CCCCC2)CC3)nc2ccccc12.
What is the InChIKey of N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide?
The InChIKey is PBJNHEQUTGOULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O/c1-32(2)26-23-10-6-7-11-24(23)30-25(31-26)13-12-22-18-28(22)16-14-20(15-17-28)19-29-27(33)21-8-4-3-5-9-21/h6-7,10-11,20-22H,3-5,8-9,12-19H2,1-2H3,(H,29,33).
What are the key properties of N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide?
N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide has a molecular weight of 448.66 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[4-(dimethylamino)quinazolin-2-yl]ethyl]spiro[2.5]octan-6-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 142228420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).