(5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one

C36H40ClN5O6 — CID 162637050

IUPAC(5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc2cc1OCCCN(C(=O)[C@H]1CCC(=O)N1)CCCCN(C(=O)c1cc(-c3ccccc3Cl)oc1C)CCn1ccnc1-2
InChIInChI=1S/C36H40ClN5O6/c1-24-27(23-31(48-24)26-8-3-4-9-28(26)37)35(44)42-16-6-5-15-41(36(45)29-11-13-33(43)39-29)17-7-21-47-32-22-25(10-12-30(32)46-2)34-38-14-18-40(34)19-20-42/h3-4,8-10,12,14,18,22-23,29H,5-7,11,13,15-17,19-21H2,1-2H3,(H,39,43)/t29-/m1/s1
InChIKeyLVPWPUYNNBJYNB-GDLZYMKVSA-N
MW674.20 g/mol
LogP5.59
Rot. Bonds4

About (5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one

(5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one (PubChem CID 162637050) has the molecular formula C36H40ClN5O6 and a molecular weight of 674.20 g/mol. Its IUPAC name is (5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
PubChem CID162637050
Molecular FormulaC36H40ClN5O6
Molecular Weight674.20 g/mol
Exact Mass673.27
IUPAC Name(5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc2cc1OCCCN(C(=O)[C@H]1CCC(=O)N1)CCCCN(C(=O)c1cc(-c3ccccc3Cl)oc1C)CCn1ccnc1-2
InChIInChI=1S/C36H40ClN5O6/c1-24-27(23-31(48-24)26-8-3-4-9-28(26)37)35(44)42-16-6-5-15-41(36(45)29-11-13-33(43)39-29)17-7-21-47-32-22-25(10-12-30(32)46-2)34-38-14-18-40(34)19-20-42/h3-4,8-10,12,14,18,22-23,29H,5-7,11,13,15-17,19-21H2,1-2H3,(H,39,43)/t29-/m1/s1
InChIKeyLVPWPUYNNBJYNB-GDLZYMKVSA-N
XLogP5.59
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.20
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

3-[2-[20-methoxy-14-(5-oxopyrrolidine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-2-oxoethyl]quinazolin-4-one
CID 162629391
(5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
CID 162633780
(5-chloro-3-pyridinyl)-[20-methoxy-9-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]methanone
CID 164687788
[20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 162636592
(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
(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-([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
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053726
(11S)-11-benzyl-21-methoxy-15-(2-phenylmethoxyacetyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157020196
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
3-methoxy-13-(2-methylsulfanylpyridine-3-carbonyl)-23-(5-oxopyrrolidine-2-carbonyl)-17,20-dioxa-8,13,23-triazatetracyclo[16.8.1.12,6.019,25]octacosa-1(26),2,4,6(28),18(27),19(25)-hexaen-7-one
CID 172663886
(11R)-15-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 137337062

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one (CID 162637050) is (5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one is COc1ccc2cc1OCCCN(C(=O)[C@H]1CCC(=O)N1)CCCCN(C(=O)c1cc(-c3ccccc3Cl)oc1C)CCn1ccnc1-2.
What is the InChIKey of (5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one?
The InChIKey is LVPWPUYNNBJYNB-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H40ClN5O6/c1-24-27(23-31(48-24)26-8-3-4-9-28(26)37)35(44)42-16-6-5-15-41(36(45)29-11-13-33(43)39-29)17-7-21-47-32-22-25(10-12-30(32)46-2)34-38-14-18-40(34)19-20-42/h3-4,8-10,12,14,18,22-23,29H,5-7,11,13,15-17,19-21H2,1-2H3,(H,39,43)/t29-/m1/s1.
What are the key properties of (5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one?
(5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one has a molecular weight of 674.20 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 162637050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).