(6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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

C31H45N5O4 — CID 70899280

IUPAC(6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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
SMILESCc1cccc(C[C@H]2NCCOc3ccccc3CCCNC(=O)[C@H](CN(C)C)NC(=O)[C@@H](C(C)C)NC2=O)c1
InChIInChI=1S/C31H45N5O4/c1-21(2)28-31(39)34-26(20-36(4)5)29(37)33-15-9-13-24-12-6-7-14-27(24)40-17-16-32-25(30(38)35-28)19-23-11-8-10-22(3)18-23/h6-8,10-12,14,18,21,25-26,28,32H,9,13,15-17,19-20H2,1-5H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26+,28-/m1/s1
InChIKeyFKAFPNPSDUDGTI-FULLSBAXSA-N
MW551.73 g/mol
LogP1.82
Rot. Bonds5

About (6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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 70899280) has the molecular formula C31H45N5O4 and a molecular weight of 551.73 g/mol. Its IUPAC name is (6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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 CID70899280
Molecular FormulaC31H45N5O4
Molecular Weight551.73 g/mol
Exact Mass551.35
IUPAC Name(6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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
SMILESCc1cccc(C[C@H]2NCCOc3ccccc3CCCNC(=O)[C@H](CN(C)C)NC(=O)[C@@H](C(C)C)NC2=O)c1
InChIInChI=1S/C31H45N5O4/c1-21(2)28-31(39)34-26(20-36(4)5)29(37)33-15-9-13-24-12-6-7-14-27(24)40-17-16-32-25(30(38)35-28)19-23-11-8-10-22(3)18-23/h6-8,10-12,14,18,21,25-26,28,32H,9,13,15-17,19-20H2,1-5H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26+,28-/m1/s1
InChIKeyFKAFPNPSDUDGTI-FULLSBAXSA-N
XLogP1.82
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.73
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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 70899280) is (6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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 Cc1cccc(C[C@H]2NCCOc3ccccc3CCCNC(=O)[C@H](CN(C)C)NC(=O)[C@@H](C(C)C)NC2=O)c1.
What is the InChIKey of (6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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 FKAFPNPSDUDGTI-FULLSBAXSA-N. The full InChI is InChI=1S/C31H45N5O4/c1-21(2)28-31(39)34-26(20-36(4)5)29(37)33-15-9-13-24-12-6-7-14-27(24)40-17-16-32-25(30(38)35-28)19-23-11-8-10-22(3)18-23/h6-8,10-12,14,18,21,25-26,28,32H,9,13,15-17,19-20H2,1-5H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26+,28-/m1/s1.
What are the key properties of (6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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 551.73 g/mol, XLogP of 1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)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 70899280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).