(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C29H39N5O4 — CID 24970029

IUPAC(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESC[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2cccnc2)C(=O)NCCCc2ccccc2O1
InChIInChI=1S/C29H39N5O4/c1-19-17-32-26(23-12-13-23)29(37)34(3)20(2)27(35)33-24(16-21-8-6-14-30-18-21)28(36)31-15-7-10-22-9-4-5-11-25(22)38-19/h4-6,8-9,11,14,18-20,23-24,26,32H,7,10,12-13,15-17H2,1-3H3,(H,31,36)(H,33,35)/t19-,20-,24-,26+/m1/s1
InChIKeyLOVSMOLILOQXLZ-MGAFBPAPSA-N
MW521.66 g/mol
LogP1.85
Rot. Bonds3

About (3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 24970029) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is (3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID24970029
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESC[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2cccnc2)C(=O)NCCCc2ccccc2O1
InChIInChI=1S/C29H39N5O4/c1-19-17-32-26(23-12-13-23)29(37)34(3)20(2)27(35)33-24(16-21-8-6-14-30-18-21)28(36)31-15-7-10-22-9-4-5-11-25(22)38-19/h4-6,8-9,11,14,18-20,23-24,26,32H,7,10,12-13,15-17H2,1-3H3,(H,31,36)(H,33,35)/t19-,20-,24-,26+/m1/s1
InChIKeyLOVSMOLILOQXLZ-MGAFBPAPSA-N
XLogP1.85
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 24970029) is (3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2cccnc2)C(=O)NCCCc2ccccc2O1.
What is the InChIKey of (3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is LOVSMOLILOQXLZ-MGAFBPAPSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-19-17-32-26(23-12-13-23)29(37)34(3)20(2)27(35)33-24(16-21-8-6-14-30-18-21)28(36)31-15-7-10-22-9-4-5-11-25(22)38-19/h4-6,8-9,11,14,18-20,23-24,26,32H,7,10,12-13,15-17H2,1-3H3,(H,31,36)(H,33,35)/t19-,20-,24-,26+/m1/s1.
What are the key properties of (3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 521.66 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 24970029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).