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

C34H39N7O6 — CID 162629391

IUPAC3-[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
SMILESCOc1ccc2cc1OCCCN(C(=O)C1CCC(=O)N1)CCCCN(C(=O)Cn1cnc3ccccc3c1=O)CCn1ccnc1-2
InChIInChI=1S/C34H39N7O6/c1-46-28-11-9-24-21-29(28)47-20-6-16-40(34(45)27-10-12-30(42)37-27)15-5-4-14-38(18-19-39-17-13-35-32(24)39)31(43)22-41-23-36-26-8-3-2-7-25(26)33(41)44/h2-3,7-9,11,13,17,21,23,27H,4-6,10,12,14-16,18-20,22H2,1H3,(H,37,42)
InChIKeyVBIGSDVPLQMLMN-UHFFFAOYSA-N
MW641.73 g/mol
LogP2.47
Rot. Bonds4

About 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

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 (PubChem CID 162629391) has the molecular formula C34H39N7O6 and a molecular weight of 641.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162629391
Molecular FormulaC34H39N7O6
Molecular Weight641.73 g/mol
Exact Mass641.30
IUPAC Name3-[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
SMILESCOc1ccc2cc1OCCCN(C(=O)C1CCC(=O)N1)CCCCN(C(=O)Cn1cnc3ccccc3c1=O)CCn1ccnc1-2
InChIInChI=1S/C34H39N7O6/c1-46-28-11-9-24-21-29(28)47-20-6-16-40(34(45)27-10-12-30(42)37-27)15-5-4-14-38(18-19-39-17-13-35-32(24)39)31(43)22-41-23-36-26-8-3-2-7-25(26)33(41)44/h2-3,7-9,11,13,17,21,23,27H,4-6,10,12,14-16,18-20,22H2,1H3,(H,37,42)
InChIKeyVBIGSDVPLQMLMN-UHFFFAOYSA-N
XLogP2.47
TPSA140.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.73
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(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
(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
[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
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
formic acid;(11R)-15-(2-indazol-2-ylacetyl)-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 154917156
(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
(3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164696823
(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
(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
2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid
CID 162637156
(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
(11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide
CID 164690258

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2cc1OCCCN(C(=O)C1CCC(=O)N1)CCCCN(C(=O)Cn1cnc3ccccc3c1=O)CCn1ccnc1-2.
What is the InChIKey of 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?
The InChIKey is VBIGSDVPLQMLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O6/c1-46-28-11-9-24-21-29(28)47-20-6-16-40(34(45)27-10-12-30(42)37-27)15-5-4-14-38(18-19-39-17-13-35-32(24)39)31(43)22-41-23-36-26-8-3-2-7-25(26)33(41)44/h2-3,7-9,11,13,17,21,23,27H,4-6,10,12,14-16,18-20,22H2,1H3,(H,37,42).
What are the key properties of 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?
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 has a molecular weight of 641.73 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162629391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).