12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

C35H38N4O4 — CID 110065979

IUPAC12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
SMILESCOc1ccc(C(=O)N2CCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)cc1CN(C)C
InChIInChI=1S/C35H38N4O4/c1-37(2)24-31-22-28(11-12-32(31)42-4)35(41)39-16-15-38(3)34(40)27-8-5-7-25(19-27)20-30-21-26(29-9-6-14-36-23-29)10-13-33(30)43-18-17-39/h5-14,19,21-23H,15-18,20,24H2,1-4H3
InChIKeyMXANIVJPNBFCRE-UHFFFAOYSA-N
MW578.71 g/mol
LogP5.02
Rot. Bonds5

About 12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (PubChem CID 110065979) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is 12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.

Molecular Properties

Compound Name12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
PubChem CID110065979
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC Name12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
SMILESCOc1ccc(C(=O)N2CCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)cc1CN(C)C
InChIInChI=1S/C35H38N4O4/c1-37(2)24-31-22-28(11-12-32(31)42-4)35(41)39-16-15-38(3)34(40)27-8-5-7-25(19-27)20-30-21-26(29-9-6-14-36-23-29)10-13-33(30)43-18-17-39/h5-14,19,21-23H,15-18,20,24H2,1-4H3
InChIKeyMXANIVJPNBFCRE-UHFFFAOYSA-N
XLogP5.02
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The IUPAC name of 12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (CID 110065979) is 12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.
What is the SMILES notation for 12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The canonical SMILES for 12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is COc1ccc(C(=O)N2CCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)cc1CN(C)C.
What is the InChIKey of 12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The InChIKey is MXANIVJPNBFCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-37(2)24-31-22-28(11-12-32(31)42-4)35(41)39-16-15-38(3)34(40)27-8-5-7-25(19-27)20-30-21-26(29-9-6-14-36-23-29)10-13-33(30)43-18-17-39/h5-14,19,21-23H,15-18,20,24H2,1-4H3.
What are the key properties of 12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one has a molecular weight of 578.71 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is sourced from PubChem (CID 110065979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).