15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid

C25H31NO5 — CID 133079683

IUPAC15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CCOCC1)CCOCCO2
InChIInChI=1S/C25H31NO5/c27-25(28)22-4-5-24-23(16-22)15-20-2-1-3-21(14-20)18-26(8-11-30-12-13-31-24)17-19-6-9-29-10-7-19/h1-5,14,16,19H,6-13,15,17-18H2,(H,27,28)
InChIKeyRIZWLDFIUJNHLO-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.61
Rot. Bonds3

About 15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid

15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid (PubChem CID 133079683) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
PubChem CID133079683
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CCOCC1)CCOCCO2
InChIInChI=1S/C25H31NO5/c27-25(28)22-4-5-24-23(16-22)15-20-2-1-3-21(14-20)18-26(8-11-30-12-13-31-24)17-19-6-9-29-10-7-19/h1-5,14,16,19H,6-13,15,17-18H2,(H,27,28)
InChIKeyRIZWLDFIUJNHLO-UHFFFAOYSA-N
XLogP3.61
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid with MolForge

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Related Compounds

15-(cyclopropylmethyl)-5-ethyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 133073491
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
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
[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
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
15-(cyclopropylmethyl)-N-(2-pyrrolidin-1-ylethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072536
(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
2-[methyl-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid
CID 110072790
15-(cyclopropylmethyl)-N-(3-hydroxypropyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072557
2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid
CID 110072729
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
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072876

Frequently Asked Questions

What is the IUPAC name of 15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The IUPAC name of 15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid (CID 133079683) is 15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid.
What is the SMILES notation for 15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The canonical SMILES for 15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid is O=C(O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CCOCC1)CCOCCO2.
What is the InChIKey of 15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The InChIKey is RIZWLDFIUJNHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c27-25(28)22-4-5-24-23(16-22)15-20-2-1-3-21(14-20)18-26(8-11-30-12-13-31-24)17-19-6-9-29-10-7-19/h1-5,14,16,19H,6-13,15,17-18H2,(H,27,28).
What are the key properties of 15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid is sourced from PubChem (CID 133079683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).