(6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C30H42ClN5O4 — CID 11410548

IUPAC(6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O
InChIInChI=1S/C30H42ClN5O4/c1-20(2)27-30(39)34-25(19-36(3)4)28(37)33-15-7-9-22-8-5-6-10-26(22)40-17-16-32-24(29(38)35-27)18-21-11-13-23(31)14-12-21/h5-6,8,10-14,20,24-25,27,32H,7,9,15-19H2,1-4H3,(H,33,37)(H,34,39)(H,35,38)/t24-,25+,27-/m1/s1
InChIKeyUMMNOBJLIVPCET-CMTIAEDTSA-N
MW572.15 g/mol
LogP2.17
Rot. Bonds5

About (6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 11410548) has the molecular formula C30H42ClN5O4 and a molecular weight of 572.15 g/mol. Its IUPAC name is (6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID11410548
Molecular FormulaC30H42ClN5O4
Molecular Weight572.15 g/mol
Exact Mass571.29
IUPAC Name(6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O
InChIInChI=1S/C30H42ClN5O4/c1-20(2)27-30(39)34-25(19-36(3)4)28(37)33-15-7-9-22-8-5-6-10-26(22)40-17-16-32-24(29(38)35-27)18-21-11-13-23(31)14-12-21/h5-6,8,10-14,20,24-25,27,32H,7,9,15-19H2,1-4H3,(H,33,37)(H,34,39)(H,35,38)/t24-,25+,27-/m1/s1
InChIKeyUMMNOBJLIVPCET-CMTIAEDTSA-N
XLogP2.17
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.15
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-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 (6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 11410548) is (6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-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 (6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN(C)C)NC1=O.
What is the InChIKey of (6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is UMMNOBJLIVPCET-CMTIAEDTSA-N. The full InChI is InChI=1S/C30H42ClN5O4/c1-20(2)27-30(39)34-25(19-36(3)4)28(37)33-15-7-9-22-8-5-6-10-26(22)40-17-16-32-24(29(38)35-27)18-21-11-13-23(31)14-12-21/h5-6,8,10-14,20,24-25,27,32H,7,9,15-19H2,1-4H3,(H,33,37)(H,34,39)(H,35,38)/t24-,25+,27-/m1/s1.
What are the key properties of (6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-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 572.15 g/mol, XLogP of 2.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-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 11410548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).