(9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione

C28H32ClN5O6 — CID 139599136

IUPAC(9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1ccncc1Cl)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C
InChIInChI=1S/C28H32ClN5O6/c1-16(2)25-26(36)31-14-21-17(3)40-27(32-21)18-6-7-22(38-4)23(12-18)39-11-5-10-34(15-24(35)33-25)28(37)19-8-9-30-13-20(19)29/h6-9,12-13,16,25H,5,10-11,14-15H2,1-4H3,(H,31,36)(H,33,35)/t25-/m0/s1
InChIKeyWSMUJSLNJSUXFW-VWLOTQADSA-N
MW570.05 g/mol
LogP3.39
Rot. Bonds3

About (9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione

(9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione (PubChem CID 139599136) has the molecular formula C28H32ClN5O6 and a molecular weight of 570.05 g/mol. Its IUPAC name is (9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione.

Molecular Properties

Compound Name(9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
PubChem CID139599136
Molecular FormulaC28H32ClN5O6
Molecular Weight570.05 g/mol
Exact Mass569.20
IUPAC Name(9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1ccncc1Cl)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C
InChIInChI=1S/C28H32ClN5O6/c1-16(2)25-26(36)31-14-21-17(3)40-27(32-21)18-6-7-22(38-4)23(12-18)39-11-5-10-34(15-24(35)33-25)28(37)19-8-9-30-13-20(19)29/h6-9,12-13,16,25H,5,10-11,14-15H2,1-4H3,(H,31,36)(H,33,35)/t25-/m0/s1
InChIKeyWSMUJSLNJSUXFW-VWLOTQADSA-N
XLogP3.39
TPSA135.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.05
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione with MolForge

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-4-[(9S)-19-methoxy-4-methyl-8,11-dioxo-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaen-13-yl]-4-oxobutanamide
CID 138807261
(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138806050
(9S)-19-methoxy-13-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138806860
(10R)-14-(3-chloropyridine-4-carbonyl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
CID 155910354
(9R)-9-benzyl-13-(1-ethylpyrazole-3-carbonyl)-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138808560
acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 154923740
(9R)-9-benzyl-13-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138810556
(9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138809836
(12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157016134
(12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157017326
methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate
CID 157017564
(12R)-22-methoxy-12-propan-2-yl-16-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157018269

Frequently Asked Questions

What is the IUPAC name of (9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
The IUPAC name of (9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione (CID 139599136) is (9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione.
What is the SMILES notation for (9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
The canonical SMILES for (9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione is COc1ccc2cc1OCCCN(C(=O)c1ccncc1Cl)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C.
What is the InChIKey of (9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
The InChIKey is WSMUJSLNJSUXFW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32ClN5O6/c1-16(2)25-26(36)31-14-21-17(3)40-27(32-21)18-6-7-22(38-4)23(12-18)39-11-5-10-34(15-24(35)33-25)28(37)19-8-9-30-13-20(19)29/h6-9,12-13,16,25H,5,10-11,14-15H2,1-4H3,(H,31,36)(H,33,35)/t25-/m0/s1.
What are the key properties of (9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
(9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione has a molecular weight of 570.05 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione is sourced from PubChem (CID 139599136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).