1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one

C27H33N5O3 — CID 165114237

IUPAC1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CC(c3cc4c(c(C)n3)O[C@@H](C)c3c(C5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C27H33N5O3/c1-4-24(33)32-14-20(15-32)31-12-19(13-31)22-11-23-26(16(2)29-22)35-17(3)25-21(5-8-28-27(25)30-23)18-6-9-34-10-7-18/h4-5,8,11,17-20H,1,6-7,9-10,12-15H2,2-3H3,(H,28,30)/t17-/m0/s1
InChIKeyHSPGZXDOBDDPIE-KRWDZBQOSA-N
MW475.59 g/mol
LogP3.67
Rot. Bonds4

About 1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 165114237) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID165114237
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CC(c3cc4c(c(C)n3)O[C@@H](C)c3c(C5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C27H33N5O3/c1-4-24(33)32-14-20(15-32)31-12-19(13-31)22-11-23-26(16(2)29-22)35-17(3)25-21(5-8-28-27(25)30-23)18-6-9-34-10-7-18/h4-5,8,11,17-20H,1,6-7,9-10,12-15H2,2-3H3,(H,28,30)/t17-/m0/s1
InChIKeyHSPGZXDOBDDPIE-KRWDZBQOSA-N
XLogP3.67
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
CID 165115203
1-[3-[3-(12-cyclopropyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 165115045
1-[4-[3-[7-(1,4-azaphosphinan-1-yl)-12-methyl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165114900
1-[3-[3-[(5R)-5,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 164545686
(E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one
CID 165114219
1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171408471
1-[(3R)-3-[3-[(5R)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 164545458
1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171408559
tert-butyl 3-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)pyrrolidin-1-yl]azetidine-1-carboxylate
CID 165114877
1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 164545414
1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 165114934
tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate
CID 165114962

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 165114237) is 1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CC(c3cc4c(c(C)n3)O[C@@H](C)c3c(C5CCOCC5)ccnc3N4)C2)C1.
What is the InChIKey of 1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is HSPGZXDOBDDPIE-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-4-24(33)32-14-20(15-32)31-12-19(13-31)22-11-23-26(16(2)29-22)35-17(3)25-21(5-8-28-27(25)30-23)18-6-9-34-10-7-18/h4-5,8,11,17-20H,1,6-7,9-10,12-15H2,2-3H3,(H,28,30)/t17-/m0/s1.
What are the key properties of 1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 475.59 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(9S)-9,12-dimethyl-7-(oxan-4-yl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165114237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).