1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H39N7O2 — CID 139406575

IUPAC1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[H]/N=C/c1c(N)ccc(C)c1[C@@H]1Cc2nc(OCCN(C)C)nc(N3CCN(C(=O)C=C)CC3)c2C[C@H]1C
InChIInChI=1S/C28H39N7O2/c1-6-25(36)34-9-11-35(12-10-34)27-21-15-19(3)20(26-18(2)7-8-23(30)22(26)17-29)16-24(21)31-28(32-27)37-14-13-33(4)5/h6-8,17,19-20,29H,1,9-16,30H2,2-5H3/b29-17+/t19-,20-/m1/s1
InChIKeyCTVPCNOAKSADIE-SMVWDTCGSA-N
MW505.67 g/mol
LogP2.66
Rot. Bonds8

About 1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139406575) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139406575
Molecular FormulaC28H39N7O2
Molecular Weight505.67 g/mol
Exact Mass505.32
IUPAC Name1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[H]/N=C/c1c(N)ccc(C)c1[C@@H]1Cc2nc(OCCN(C)C)nc(N3CCN(C(=O)C=C)CC3)c2C[C@H]1C
InChIInChI=1S/C28H39N7O2/c1-6-25(36)34-9-11-35(12-10-34)27-21-15-19(3)20(26-18(2)7-8-23(30)22(26)17-29)16-24(21)31-28(32-27)37-14-13-33(4)5/h6-8,17,19-20,29H,1,9-16,30H2,2-5H3/b29-17+/t19-,20-/m1/s1
InChIKeyCTVPCNOAKSADIE-SMVWDTCGSA-N
XLogP2.66
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139406575) is 1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-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)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is [H]/N=C/c1c(N)ccc(C)c1[C@@H]1Cc2nc(OCCN(C)C)nc(N3CCN(C(=O)C=C)CC3)c2C[C@H]1C.
What is the InChIKey of 1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CTVPCNOAKSADIE-SMVWDTCGSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-6-25(36)34-9-11-35(12-10-34)27-21-15-19(3)20(26-18(2)7-8-23(30)22(26)17-29)16-24(21)31-28(32-27)37-14-13-33(4)5/h6-8,17,19-20,29H,1,9-16,30H2,2-5H3/b29-17+/t19-,20-/m1/s1.
What are the key properties of 1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 505.67 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6R,7R)-7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(dimethylamino)ethoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139406575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).