(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

C36H46N4O8 — CID 135093832

IUPAC(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
SMILESCOc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)C3CCOCC3)CCCNC2=O)N(C(=O)c2ccc3c(c2)CCCO3)C1
InChIInChI=1S/C36H46N4O8/c1-45-31-10-7-26-21-32(31)48-28-22-29(40(23-28)36(44)27-8-9-30-25(20-27)6-4-17-47-30)34(42)38-13-2-3-15-39(16-5-14-37-33(26)41)35(43)24-11-18-46-19-12-24/h7-10,20-21,24,28-29H,2-6,11-19,22-23H2,1H3,(H,37,41)(H,38,42)/t28-,29-/m0/s1
InChIKeyPUQWCDQZEBFKJJ-VMPREFPWSA-N
MW662.78 g/mol
LogP2.97
Rot. Bonds3

About (3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (PubChem CID 135093832) has the molecular formula C36H46N4O8 and a molecular weight of 662.78 g/mol. Its IUPAC name is (3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione.

Molecular Properties

Compound Name(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
PubChem CID135093832
Molecular FormulaC36H46N4O8
Molecular Weight662.78 g/mol
Exact Mass662.33
IUPAC Name(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
SMILESCOc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)C3CCOCC3)CCCNC2=O)N(C(=O)c2ccc3c(c2)CCCO3)C1
InChIInChI=1S/C36H46N4O8/c1-45-31-10-7-26-21-32(31)48-28-22-29(40(23-28)36(44)27-8-9-30-25(20-27)6-4-17-47-30)34(42)38-13-2-3-15-39(16-5-14-37-33(26)41)35(43)24-11-18-46-19-12-24/h7-10,20-21,24,28-29H,2-6,11-19,22-23H2,1H3,(H,37,41)(H,38,42)/t28-,29-/m0/s1
InChIKeyPUQWCDQZEBFKJJ-VMPREFPWSA-N
XLogP2.97
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.78
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione 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

(3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135095118
(3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135095996
(3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135115968
(3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135116805
(3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135101524
(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
(3S,8R)-6-(3,4-dihydro-2H-chromene-6-carbonyl)-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
CID 170510938
[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 137338460
5-[4-(3,4-dihydro-2H-chromene-6-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816231
(1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135112152
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
(1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135113996

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The IUPAC name of (3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (CID 135093832) is (3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione.
What is the SMILES notation for (3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The canonical SMILES for (3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione is COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)C3CCOCC3)CCCNC2=O)N(C(=O)c2ccc3c(c2)CCCO3)C1.
What is the InChIKey of (3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The InChIKey is PUQWCDQZEBFKJJ-VMPREFPWSA-N. The full InChI is InChI=1S/C36H46N4O8/c1-45-31-10-7-26-21-32(31)48-28-22-29(40(23-28)36(44)27-8-9-30-25(20-27)6-4-17-47-30)34(42)38-13-2-3-15-39(16-5-14-37-33(26)41)35(43)24-11-18-46-19-12-24/h7-10,20-21,24,28-29H,2-6,11-19,22-23H2,1H3,(H,37,41)(H,38,42)/t28-,29-/m0/s1.
What are the key properties of (3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione has a molecular weight of 662.78 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione is sourced from PubChem (CID 135093832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).