12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one

C24H25N3O5 — CID 10433102

IUPAC12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one
SMILESCc1c(C2(C)OCCO2)cc2n(c1=O)Cc1c-2nc2cc3c(cc2c1CN(C)C)OCO3
InChIInChI=1S/C24H25N3O5/c1-13-17(24(2)31-5-6-32-24)8-19-22-16(11-27(19)23(13)28)15(10-26(3)4)14-7-20-21(30-12-29-20)9-18(14)25-22/h7-9H,5-6,10-12H2,1-4H3
InChIKeyKNMHSPZBOPKGCU-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.74
Rot. Bonds3

About 12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one

12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one (PubChem CID 10433102) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one.

Molecular Properties

Compound Name12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one
PubChem CID10433102
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one
SMILESCc1c(C2(C)OCCO2)cc2n(c1=O)Cc1c-2nc2cc3c(cc2c1CN(C)C)OCO3
InChIInChI=1S/C24H25N3O5/c1-13-17(24(2)31-5-6-32-24)8-19-22-16(11-27(19)23(13)28)15(10-26(3)4)14-7-20-21(30-12-29-20)9-18(14)25-22/h7-9H,5-6,10-12H2,1-4H3
InChIKeyKNMHSPZBOPKGCU-UHFFFAOYSA-N
XLogP2.74
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one?
The IUPAC name of 12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one (CID 10433102) is 12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one.
What is the SMILES notation for 12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one?
The canonical SMILES for 12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one is Cc1c(C2(C)OCCO2)cc2n(c1=O)Cc1c-2nc2cc3c(cc2c1CN(C)C)OCO3.
What is the InChIKey of 12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one?
The InChIKey is KNMHSPZBOPKGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-13-17(24(2)31-5-6-32-24)8-19-22-16(11-27(19)23(13)28)15(10-26(3)4)14-7-20-21(30-12-29-20)9-18(14)25-22/h7-9H,5-6,10-12H2,1-4H3.
What are the key properties of 12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one?
12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one has a molecular weight of 435.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one is sourced from PubChem (CID 10433102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).