1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H39N7O2 — CID 139388605

IUPAC1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCCN(C)C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1
InChIInChI=1S/C29H39N7O2/c1-6-26(37)35-11-13-36(14-12-35)28-22-16-20(3)21(27-19(2)8-9-24-23(27)18-30-33-24)17-25(22)31-29(32-28)38-15-7-10-34(4)5/h6,8-9,18,20-21H,1,7,10-17H2,2-5H3,(H,30,33)/t20-,21-/m1/s1
InChIKeySYUXRGGHYDEZOV-NHCUHLMSSA-N
MW517.68 g/mol
LogP3.34
Rot. Bonds8

About 1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139388605) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139388605
Molecular FormulaC29H39N7O2
Molecular Weight517.68 g/mol
Exact Mass517.32
IUPAC Name1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCCN(C)C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1
InChIInChI=1S/C29H39N7O2/c1-6-26(37)35-11-13-36(14-12-35)28-22-16-20(3)21(27-19(2)8-9-24-23(27)18-30-33-24)17-25(22)31-29(32-28)38-15-7-10-34(4)5/h6,8-9,18,20-21H,1,7,10-17H2,2-5H3,(H,30,33)/t20-,21-/m1/s1
InChIKeySYUXRGGHYDEZOV-NHCUHLMSSA-N
XLogP3.34
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139388605) is 1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCCN(C)C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1.
What is the InChIKey of 1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SYUXRGGHYDEZOV-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H39N7O2/c1-6-26(37)35-11-13-36(14-12-35)28-22-16-20(3)21(27-19(2)8-9-24-23(27)18-30-33-24)17-25(22)31-29(32-28)38-15-7-10-34(4)5/h6,8-9,18,20-21H,1,7,10-17H2,2-5H3,(H,30,33)/t20-,21-/m1/s1.
What are the key properties of 1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 517.68 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139388605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).