13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

C30H33N5O3 — CID 110066639

IUPAC13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCN1CCN(Cc2cccn2-c2ccc(N(C)C)cc2)CCOc2ccccc2Oc2ncccc2C1=O
InChIInChI=1S/C30H33N5O3/c1-32(2)23-12-14-24(15-13-23)35-17-7-8-25(35)22-34-19-18-33(3)30(36)26-9-6-16-31-29(26)38-28-11-5-4-10-27(28)37-21-20-34/h4-17H,18-22H2,1-3H3
InChIKeyGMLUBQWEOOYMKL-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.70
Rot. Bonds4

About 13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (PubChem CID 110066639) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

Molecular Properties

Compound Name13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
PubChem CID110066639
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCN1CCN(Cc2cccn2-c2ccc(N(C)C)cc2)CCOc2ccccc2Oc2ncccc2C1=O
InChIInChI=1S/C30H33N5O3/c1-32(2)23-12-14-24(15-13-23)35-17-7-8-25(35)22-34-19-18-33(3)30(36)26-9-6-16-31-29(26)38-28-11-5-4-10-27(28)37-21-20-34/h4-17H,18-22H2,1-3H3
InChIKeyGMLUBQWEOOYMKL-UHFFFAOYSA-N
XLogP4.70
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The IUPAC name of 13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (CID 110066639) is 13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.
What is the SMILES notation for 13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The canonical SMILES for 13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is CN1CCN(Cc2cccn2-c2ccc(N(C)C)cc2)CCOc2ccccc2Oc2ncccc2C1=O.
What is the InChIKey of 13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The InChIKey is GMLUBQWEOOYMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-32(2)23-12-14-24(15-13-23)35-17-7-8-25(35)22-34-19-18-33(3)30(36)26-9-6-16-31-29(26)38-28-11-5-4-10-27(28)37-21-20-34/h4-17H,18-22H2,1-3H3.
What are the key properties of 13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one has a molecular weight of 511.63 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is sourced from PubChem (CID 110066639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).