(1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

C25H35N5O2 — CID 110202115

IUPAC(1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCOc1cccc(CN2CC[C@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)n1
InChIInChI=1S/C25H35N5O2/c1-32-24-8-6-7-21(28-24)18-29-16-11-22-23(19-29)30(17-20-9-13-26-14-10-20)15-5-3-2-4-12-27-25(22)31/h6-10,13-14,22-23H,2-5,11-12,15-19H2,1H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyDLVKUOHBEAPILH-DHIUTWEWSA-N
MW437.59 g/mol
LogP2.87
Rot. Bonds5

About (1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202115) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202115
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name(1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCOc1cccc(CN2CC[C@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)n1
InChIInChI=1S/C25H35N5O2/c1-32-24-8-6-7-21(28-24)18-29-16-11-22-23(19-29)30(17-20-9-13-26-14-10-20)15-5-3-2-4-12-27-25(22)31/h6-10,13-14,22-23H,2-5,11-12,15-19H2,1H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyDLVKUOHBEAPILH-DHIUTWEWSA-N
XLogP2.87
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 110202115) is (1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is COc1cccc(CN2CC[C@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)n1.
What is the InChIKey of (1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is DLVKUOHBEAPILH-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-32-24-8-6-7-21(28-24)18-29-16-11-22-23(19-29)30(17-20-9-13-26-14-10-20)15-5-3-2-4-12-27-25(22)31/h6-10,13-14,22-23H,2-5,11-12,15-19H2,1H3,(H,27,31)/t22-,23-/m1/s1.
What are the key properties of (1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 437.59 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-14-[(6-methoxy-2-pyridinyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).