N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide

C27H34N4O4 — CID 110069375

IUPACN-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
SMILESCNC(=O)C12CCCCN(C(=O)Cc3cccnc3)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C27H34N4O4/c1-28-26(34)27-10-4-5-14-30(24(32)19-21-7-6-13-29-20-21)17-18-35-23-9-3-2-8-22(23)25(33)31(15-11-27)16-12-27/h2-3,6-9,13,20H,4-5,10-12,14-19H2,1H3,(H,28,34)
InChIKeyQNRGMZWLEHIHNI-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.68
Rot. Bonds3

About N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide

N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide (PubChem CID 110069375) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide.

Molecular Properties

Compound NameN-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
PubChem CID110069375
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC NameN-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
SMILESCNC(=O)C12CCCCN(C(=O)Cc3cccnc3)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C27H34N4O4/c1-28-26(34)27-10-4-5-14-30(24(32)19-21-7-6-13-29-20-21)17-18-35-23-9-3-2-8-22(23)25(33)31(15-11-27)16-12-27/h2-3,6-9,13,20H,4-5,10-12,14-19H2,1H3,(H,28,34)
InChIKeyQNRGMZWLEHIHNI-UHFFFAOYSA-N
XLogP2.68
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The IUPAC name of N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide (CID 110069375) is N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide.
What is the SMILES notation for N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The canonical SMILES for N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide is CNC(=O)C12CCCCN(C(=O)Cc3cccnc3)CCOc3ccccc3C(=O)N(CC1)CC2.
What is the InChIKey of N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The InChIKey is QNRGMZWLEHIHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-28-26(34)27-10-4-5-14-30(24(32)19-21-7-6-13-29-20-21)17-18-35-23-9-3-2-8-22(23)25(33)31(15-11-27)16-12-27/h2-3,6-9,13,20H,4-5,10-12,14-19H2,1H3,(H,28,34).
What are the key properties of N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 110069375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).