1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane

C31H42ClN7O2 — CID 142041116

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane
SMILESCC.CC.Nc1ncnc2cc(CN3C(=O)CN(Cc4cc5cc(Cl)ccc5[nH]4)CC3CN3CCOCC3)ccc12
InChIInChI=1S/C27H30ClN7O2.2C2H6/c28-20-2-4-24-19(10-20)11-21(32-24)13-34-15-22(14-33-5-7-37-8-6-33)35(26(36)16-34)12-18-1-3-23-25(9-18)30-17-31-27(23)29;2*1-2/h1-4,9-11,17,22,32H,5-8,12-16H2,(H2,29,30,31);2*1-2H3
InChIKeyJWVUTBMLWHVFDC-UHFFFAOYSA-N
MW580.18 g/mol
LogP4.94
Rot. Bonds6

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane (PubChem CID 142041116) has the molecular formula C31H42ClN7O2 and a molecular weight of 580.18 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane
PubChem CID142041116
Molecular FormulaC31H42ClN7O2
Molecular Weight580.18 g/mol
Exact Mass579.31
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane
SMILESCC.CC.Nc1ncnc2cc(CN3C(=O)CN(Cc4cc5cc(Cl)ccc5[nH]4)CC3CN3CCOCC3)ccc12
InChIInChI=1S/C27H30ClN7O2.2C2H6/c28-20-2-4-24-19(10-20)11-21(32-24)13-34-15-22(14-33-5-7-37-8-6-33)35(26(36)16-34)12-18-1-3-23-25(9-18)30-17-31-27(23)29;2*1-2/h1-4,9-11,17,22,32H,5-8,12-16H2,(H2,29,30,31);2*1-2H3
InChIKeyJWVUTBMLWHVFDC-UHFFFAOYSA-N
XLogP4.94
TPSA103.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.18
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane (CID 142041116) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane is CC.CC.Nc1ncnc2cc(CN3C(=O)CN(Cc4cc5cc(Cl)ccc5[nH]4)CC3CN3CCOCC3)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane?
The InChIKey is JWVUTBMLWHVFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O2.2C2H6/c28-20-2-4-24-19(10-20)11-21(32-24)13-34-15-22(14-33-5-7-37-8-6-33)35(26(36)16-34)12-18-1-3-23-25(9-18)30-17-31-27(23)29;2*1-2/h1-4,9-11,17,22,32H,5-8,12-16H2,(H2,29,30,31);2*1-2H3.
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane has a molecular weight of 580.18 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane is sourced from PubChem (CID 142041116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).