(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one

C27H35N5O5 — CID 164695176

IUPAC(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
SMILESCn1cncc1C(=O)N1CCCCOc2cccc(c2)[C@H]2CN(C(=O)C3CCOCC3)C[C@@H]2NC(=O)C1
InChIInChI=1S/C27H35N5O5/c1-30-18-28-14-24(30)27(35)31-9-2-3-10-37-21-6-4-5-20(13-21)22-15-32(16-23(22)29-25(33)17-31)26(34)19-7-11-36-12-8-19/h4-6,13-14,18-19,22-23H,2-3,7-12,15-17H2,1H3,(H,29,33)/t22-,23+/m1/s1
InChIKeyPDRLCNKHIVIQEN-PKTZIBPZSA-N
MW509.61 g/mol
LogP1.57
Rot. Bonds2

About (2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one

(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one (PubChem CID 164695176) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is (2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one.

Molecular Properties

Compound Name(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
PubChem CID164695176
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Name(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
SMILESCn1cncc1C(=O)N1CCCCOc2cccc(c2)[C@H]2CN(C(=O)C3CCOCC3)C[C@@H]2NC(=O)C1
InChIInChI=1S/C27H35N5O5/c1-30-18-28-14-24(30)27(35)31-9-2-3-10-37-21-6-4-5-20(13-21)22-15-32(16-23(22)29-25(33)17-31)26(34)19-7-11-36-12-8-19/h4-6,13-14,18-19,22-23H,2-3,7-12,15-17H2,1H3,(H,29,33)/t22-,23+/m1/s1
InChIKeyPDRLCNKHIVIQEN-PKTZIBPZSA-N
XLogP1.57
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 157016478
(2S,6R)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918454
(2S,6R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 156583573
(2R,6S)-14-hydroxy-4-(oxane-4-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155916554
N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide
CID 164695311
(2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid
CID 163341881
acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 163341863
(2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 157018210
(2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
CID 162632246
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone
CID 155998373
(2R,6S)-14-hydroxy-18-methoxy-4-(3-methylimidazole-4-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155918693
3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile
CID 171153491

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The IUPAC name of (2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one (CID 164695176) is (2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one.
What is the SMILES notation for (2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The canonical SMILES for (2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one is Cn1cncc1C(=O)N1CCCCOc2cccc(c2)[C@H]2CN(C(=O)C3CCOCC3)C[C@@H]2NC(=O)C1.
What is the InChIKey of (2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The InChIKey is PDRLCNKHIVIQEN-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-30-18-28-14-24(30)27(35)31-9-2-3-10-37-21-6-4-5-20(13-21)22-15-32(16-23(22)29-25(33)17-31)26(34)19-7-11-36-12-8-19/h4-6,13-14,18-19,22-23H,2-3,7-12,15-17H2,1H3,(H,29,33)/t22-,23+/m1/s1.
What are the key properties of (2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one has a molecular weight of 509.61 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one is sourced from PubChem (CID 164695176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).