(1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione

C33H35N5O5 — CID 155406821

IUPAC(1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione
SMILESO=C1NC2CC(c3ccccc3)CN(CCOCCOCCCc3cnc4c(c3)[C@@]3(Cc5cc1cnc5C3)C(=O)N4)C2=O
InChIInChI=1S/C33H35N5O5/c39-30-24-14-23-16-33(17-28(23)34-19-24)26-13-21(18-35-29(26)37-32(33)41)5-4-9-42-11-12-43-10-8-38-20-25(15-27(36-30)31(38)40)22-6-2-1-3-7-22/h1-3,6-7,13-14,18-19,25,27H,4-5,8-12,15-17,20H2,(H,36,39)(H,35,37,41)/t25?,27?,33-/m0/s1
InChIKeyAYXNDYGGSKGQAU-RAXKPYPPSA-N
MW581.67 g/mol
LogP2.56
Rot. Bonds1

About (1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione

(1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione (PubChem CID 155406821) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is (1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione.

Molecular Properties

Compound Name(1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione
PubChem CID155406821
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Name(1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione
SMILESO=C1NC2CC(c3ccccc3)CN(CCOCCOCCCc3cnc4c(c3)[C@@]3(Cc5cc1cnc5C3)C(=O)N4)C2=O
InChIInChI=1S/C33H35N5O5/c39-30-24-14-23-16-33(17-28(23)34-19-24)26-13-21(18-35-29(26)37-32(33)41)5-4-9-42-11-12-43-10-8-38-20-25(15-27(36-30)31(38)40)22-6-2-1-3-7-22/h1-3,6-7,13-14,18-19,25,27H,4-5,8-12,15-17,20H2,(H,36,39)(H,35,37,41)/t25?,27?,33-/m0/s1
InChIKeyAYXNDYGGSKGQAU-RAXKPYPPSA-N
XLogP2.56
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione with MolForge

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Related Compounds

13-methyl-12-(2,3,5-trifluorophenyl)-20-oxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),22,24(31),25,27(30)-heptaene-8,29,32-trione
CID 175722549
(1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione
CID 155738342
(3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 58118681
(3R)-3'-aminospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 66864917
3'-methylspiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 123217091
(20E)-12-methyl-15,18-dioxa-9,12,24,26,30-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3,5,7(30),20,22(29),23,25(28)-heptaene-8,11,27-trione
CID 155738338
3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 134390401
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
CID 58379668
4-(3-phenylcyclohexyl)morpholine
CID 174746441
N-[(6S,8S)-3-(2-methoxypropan-2-yl)-5-methyl-6-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 71565585
ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate
CID 86665254
(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 160879377

Frequently Asked Questions

What is the IUPAC name of (1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione?
The IUPAC name of (1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione (CID 155406821) is (1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione.
What is the SMILES notation for (1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione?
The canonical SMILES for (1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione is O=C1NC2CC(c3ccccc3)CN(CCOCCOCCCc3cnc4c(c3)[C@@]3(Cc5cc1cnc5C3)C(=O)N4)C2=O.
What is the InChIKey of (1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione?
The InChIKey is AYXNDYGGSKGQAU-RAXKPYPPSA-N. The full InChI is InChI=1S/C33H35N5O5/c39-30-24-14-23-16-33(17-28(23)34-19-24)26-13-21(18-35-29(26)37-32(33)41)5-4-9-42-11-12-43-10-8-38-20-25(15-27(36-30)31(38)40)22-6-2-1-3-7-22/h1-3,6-7,13-14,18-19,25,27H,4-5,8-12,15-17,20H2,(H,36,39)(H,35,37,41)/t25?,27?,33-/m0/s1.
What are the key properties of (1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione?
(1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione has a molecular weight of 581.67 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-12-phenyl-17,20-dioxa-5,9,14,26,28-pentazahexacyclo[22.5.2.11,4.13,7.110,14.027,30]tetratriaconta-3,5,7(33),24(31),25,27(30)-hexaene-8,29,32-trione is sourced from PubChem (CID 155406821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).