(5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione

C27H30N4O3 — CID 154564997

IUPAC(5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
SMILESCc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1Cc1ccc2ccccc2n1
InChIInChI=1S/C27H30N4O3/c1-18-6-7-20-14-25(18)34-13-12-28-26(32)15-22-10-11-23(16-29-27(20)33)31(22)17-21-9-8-19-4-2-3-5-24(19)30-21/h2-9,14,22-23H,10-13,15-17H2,1H3,(H,28,32)(H,29,33)/t22-,23+/m0/s1
InChIKeyYJKFVIVORAKRKX-XZOQPEGZSA-N
MW458.56 g/mol
LogP3.20
Rot. Bonds2

About (5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione

(5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione (PubChem CID 154564997) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione.

Molecular Properties

Compound Name(5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
PubChem CID154564997
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
SMILESCc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1Cc1ccc2ccccc2n1
InChIInChI=1S/C27H30N4O3/c1-18-6-7-20-14-25(18)34-13-12-28-26(32)15-22-10-11-23(16-29-27(20)33)31(22)17-21-9-8-19-4-2-3-5-24(19)30-21/h2-9,14,22-23H,10-13,15-17H2,1H3,(H,28,32)(H,29,33)/t22-,23+/m0/s1
InChIKeyYJKFVIVORAKRKX-XZOQPEGZSA-N
XLogP3.20
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The IUPAC name of (5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione (CID 154564997) is (5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione.
What is the SMILES notation for (5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The canonical SMILES for (5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione is Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1Cc1ccc2ccccc2n1.
What is the InChIKey of (5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The InChIKey is YJKFVIVORAKRKX-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-18-6-7-20-14-25(18)34-13-12-28-26(32)15-22-10-11-23(16-29-27(20)33)31(22)17-21-9-8-19-4-2-3-5-24(19)30-21/h2-9,14,22-23H,10-13,15-17H2,1H3,(H,28,32)(H,29,33)/t22-,23+/m0/s1.
What are the key properties of (5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
(5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione has a molecular weight of 458.56 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione is sourced from PubChem (CID 154564997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).