[15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone

C29H33N3O3 — CID 110072590

IUPAC[15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CCCC1
InChIInChI=1S/C29H33N3O3/c33-29(32-12-3-4-13-32)25-9-10-28-26(20-25)19-23-6-5-7-24(18-23)21-31(14-15-34-16-17-35-28)22-27-8-1-2-11-30-27/h1-2,5-11,18,20H,3-4,12-17,19,21-22H2
InChIKeyFJVYUXBVHNZNQD-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.32
Rot. Bonds3

About [15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone

[15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 110072590) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is [15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID110072590
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name[15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CCCC1
InChIInChI=1S/C29H33N3O3/c33-29(32-12-3-4-13-32)25-9-10-28-26(20-25)19-23-6-5-7-24(18-23)21-31(14-15-34-16-17-35-28)22-27-8-1-2-11-30-27/h1-2,5-11,18,20H,3-4,12-17,19,21-22H2
InChIKeyFJVYUXBVHNZNQD-UHFFFAOYSA-N
XLogP4.32
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072596
N-(2-methylpropyl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072593
N-(1-methylpiperidin-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072597
15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993848
N-[(4-chlorophenyl)methyl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072969
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072602
(4-hydroxypiperidin-1-yl)-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072850
[4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072862
(4-methyl-1,4-diazepan-1-yl)-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072682
15-[(3,4-difluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155994854
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 133073630
15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133079035

Frequently Asked Questions

What is the IUPAC name of [15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone (CID 110072590) is [15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CCCC1.
What is the InChIKey of [15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FJVYUXBVHNZNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c33-29(32-12-3-4-13-32)25-9-10-28-26(20-25)19-23-6-5-7-24(18-23)21-31(14-15-34-16-17-35-28)22-27-8-1-2-11-30-27/h1-2,5-11,18,20H,3-4,12-17,19,21-22H2.
What are the key properties of [15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone?
[15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 471.60 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 110072590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).