formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C29H37N7O7S — CID 155971559

IUPACformic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)c1scnc1C)CCCNC(=O)[C@H]1CN(C(=O)CCCn3cncn3)C[C@H]21.O=CO
InChIInChI=1S/C28H35N7O5S.CH2O2/c1-19-26(41-18-31-19)28(38)33-9-4-8-30-27(37)22-15-34(25(36)5-3-10-35-17-29-16-32-35)14-21(22)20-6-7-23(39-2)24(13-20)40-12-11-33;2-1-3/h6-7,13,16-18,21-22H,3-5,8-12,14-15H2,1-2H3,(H,30,37);1H,(H,2,3)/t21-,22+;/m1./s1
InChIKeySWLBULBYXWZMNQ-NSLUPJTDSA-N
MW627.72 g/mol
LogP1.82
Rot. Bonds6

About formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155971559) has the molecular formula C29H37N7O7S and a molecular weight of 627.72 g/mol. Its IUPAC name is formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

Compound Nameformic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID155971559
Molecular FormulaC29H37N7O7S
Molecular Weight627.72 g/mol
Exact Mass627.25
IUPAC Nameformic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)c1scnc1C)CCCNC(=O)[C@H]1CN(C(=O)CCCn3cncn3)C[C@H]21.O=CO
InChIInChI=1S/C28H35N7O5S.CH2O2/c1-19-26(41-18-31-19)28(38)33-9-4-8-30-27(37)22-15-34(25(36)5-3-10-35-17-29-16-32-35)14-21(22)20-6-7-23(39-2)24(13-20)40-12-11-33;2-1-3/h6-7,13,16-18,21-22H,3-5,8-12,14-15H2,1-2H3,(H,30,37);1H,(H,2,3)/t21-,22+;/m1./s1
InChIKeySWLBULBYXWZMNQ-NSLUPJTDSA-N
XLogP1.82
TPSA169.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one with MolForge

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Related Compounds

(2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
CID 155972100
(2S,6R)-12-(1,3-benzodioxole-5-carbonyl)-4-[2-(4-chlorophenyl)acetyl]-17-methoxy-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155914344
(2S,6R)-17-methoxy-12-(1-methylindazole-3-carbonyl)-4-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 156584816
(2S,6R)-17-methoxy-12-(1-methylbenzimidazole-5-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 157013649
(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918323
(2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155500032
(2S,6R)-12-(1-acetylpiperidine-4-carbonyl)-4-(5-chloropyridine-3-carbonyl)-17-methoxy-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155909467
(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155917991
3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 155914788
(2S,6R)-4-(1-benzothiophene-2-carbonyl)-17-methoxy-12-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155916589
(2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one
CID 171152152
1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155507845

Frequently Asked Questions

What is the IUPAC name of formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The IUPAC name of formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155971559) is formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.
What is the SMILES notation for formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The canonical SMILES for formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is COc1ccc2cc1OCCN(C(=O)c1scnc1C)CCCNC(=O)[C@H]1CN(C(=O)CCCn3cncn3)C[C@H]21.O=CO.
What is the InChIKey of formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The InChIKey is SWLBULBYXWZMNQ-NSLUPJTDSA-N. The full InChI is InChI=1S/C28H35N7O5S.CH2O2/c1-19-26(41-18-31-19)28(38)33-9-4-8-30-27(37)22-15-34(25(36)5-3-10-35-17-29-16-32-35)14-21(22)20-6-7-23(39-2)24(13-20)40-12-11-33;2-1-3/h6-7,13,16-18,21-22H,3-5,8-12,14-15H2,1-2H3,(H,30,37);1H,(H,2,3)/t21-,22+;/m1./s1.
What are the key properties of formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 627.72 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155971559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).