(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate

C35H42N4O7 — CID 163174138

IUPAC(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate
SMILESCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C(OC(=O)C1(C)OC1CC1(C2=CC(C4=CCNC(N)=C4)NC(N)=C2)CCCC1)C3
InChIInChI=1S/C35H42N4O7/c1-18-11-23(40)30-25(43-18)16-24-21(31(30)41)15-26(33(2,3)45-24)44-32(42)34(4)27(46-34)17-35(8-5-6-9-35)20-13-22(39-29(37)14-20)19-7-10-38-28(36)12-19/h7,11-14,16,22,26-27,38-39,41H,5-6,8-10,15,17,36-37H2,1-4H3
InChIKeyWOIWWBQYNSOUTC-UHFFFAOYSA-N
MW630.74 g/mol
LogP3.57
Rot. Bonds6

About (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate

(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate (PubChem CID 163174138) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate
PubChem CID163174138
Molecular FormulaC35H42N4O7
Molecular Weight630.74 g/mol
Exact Mass630.31
IUPAC Name(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate
SMILESCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C(OC(=O)C1(C)OC1CC1(C2=CC(C4=CCNC(N)=C4)NC(N)=C2)CCCC1)C3
InChIInChI=1S/C35H42N4O7/c1-18-11-23(40)30-25(43-18)16-24-21(31(30)41)15-26(33(2,3)45-24)44-32(42)34(4)27(46-34)17-35(8-5-6-9-35)20-13-22(39-29(37)14-20)19-7-10-38-28(36)12-19/h7,11-14,16,22,26-27,38-39,41H,5-6,8-10,15,17,36-37H2,1-4H3
InChIKeyWOIWWBQYNSOUTC-UHFFFAOYSA-N
XLogP3.57
TPSA174.60 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate
CID 163148480
(2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 163158954
(2S,3'R,7S,10R)-3'-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 163177391
[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-2-methyloxirane-2-carboxylate
CID 162851068
[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
CID 5315865
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2-(3-hydroxypropyl)-3-methyloxirane-2-carboxylate
CID 162809350
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate
CID 162890671
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-amino-4-pyridinyl)ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate
CID 162795696
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate
CID 44660831
[(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162856261
[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate
CID 163138652
(2S,3'R,7S,10R)-3'-[2-(4,12-diamino-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 163162347

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate?
The IUPAC name of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate (CID 163174138) is (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate.
What is the SMILES notation for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate?
The canonical SMILES for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C(OC(=O)C1(C)OC1CC1(C2=CC(C4=CCNC(N)=C4)NC(N)=C2)CCCC1)C3.
What is the InChIKey of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate?
The InChIKey is WOIWWBQYNSOUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O7/c1-18-11-23(40)30-25(43-18)16-24-21(31(30)41)15-26(33(2,3)45-24)44-32(42)34(4)27(46-34)17-35(8-5-6-9-35)20-13-22(39-29(37)14-20)19-7-10-38-28(36)12-19/h7,11-14,16,22,26-27,38-39,41H,5-6,8-10,15,17,36-37H2,1-4H3.
What are the key properties of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate?
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate has a molecular weight of 630.74 g/mol, XLogP of 3.57, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 163174138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).