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

C30H39N7O2 — CID 139388599

IUPAC1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1
InChIInChI=1S/C30H39N7O2/c1-5-27(38)36-11-13-37(14-12-36)29-23-15-20(3)22(28-19(2)8-9-25-24(28)17-31-34-25)16-26(23)32-30(33-29)39-18-21-7-6-10-35(21)4/h5,8-9,17,20-22H,1,6-7,10-16,18H2,2-4H3,(H,31,34)/t20-,21-,22-/m1/s1
InChIKeyVEJDAQRIUIGDEJ-YPAWHYETSA-N
MW529.69 g/mol
LogP3.49
Rot. Bonds6

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

1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139388599) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139388599
Molecular FormulaC30H39N7O2
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC Name1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1
InChIInChI=1S/C30H39N7O2/c1-5-27(38)36-11-13-37(14-12-36)29-23-15-20(3)22(28-19(2)8-9-25-24(28)17-31-34-25)16-26(23)32-30(33-29)39-18-21-7-6-10-35(21)4/h5,8-9,17,20-22H,1,6-7,10-16,18H2,2-4H3,(H,31,34)/t20-,21-,22-/m1/s1
InChIKeyVEJDAQRIUIGDEJ-YPAWHYETSA-N
XLogP3.49
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139388599) is 1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1.
What is the InChIKey of 1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VEJDAQRIUIGDEJ-YPAWHYETSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-5-27(38)36-11-13-37(14-12-36)29-23-15-20(3)22(28-19(2)8-9-25-24(28)17-31-34-25)16-26(23)32-30(33-29)39-18-21-7-6-10-35(21)4/h5,8-9,17,20-22H,1,6-7,10-16,18H2,2-4H3,(H,31,34)/t20-,21-,22-/m1/s1.
What are the key properties of 1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 529.69 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139388599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).