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

C27H32N6O3 — CID 165115045

IUPAC1-[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
SMILESC=CC(=O)N1CC(N2CC(c3cc4c(c(C5CC5)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C27H32N6O3/c1-2-24(34)33-14-19(15-33)32-12-18(13-32)21-11-22-26(25(29-21)17-3-4-17)36-16-20-23(5-6-28-27(20)30-22)31-7-9-35-10-8-31/h2,5-6,11,17-19H,1,3-4,7-10,12-16H2,(H,28,30)
InChIKeyUSKCGWBVGZHHKK-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.62
Rot. Bonds5

About 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

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 (PubChem CID 165115045) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID165115045
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name1-[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
SMILESC=CC(=O)N1CC(N2CC(c3cc4c(c(C5CC5)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C27H32N6O3/c1-2-24(34)33-14-19(15-33)32-12-18(13-32)21-11-22-26(25(29-21)17-3-4-17)36-16-20-23(5-6-28-27(20)30-22)31-7-9-35-10-8-31/h2,5-6,11,17-19H,1,3-4,7-10,12-16H2,(H,28,30)
InChIKeyUSKCGWBVGZHHKK-UHFFFAOYSA-N
XLogP2.62
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[3-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 165115465
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
13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene
CID 165115277
12-methyl-7-morpholin-4-yl-14-[1-[(3R)-pyrrolidin-3-yl]piperidin-4-yl]-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 165115467
1-[3-[4-[4-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 165115098
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-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 164545434
1-[3-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]pyrimidin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 165114913
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC(N2CC(c3cc4c(c(C5CC5)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C1.
What is the InChIKey of 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?
The InChIKey is USKCGWBVGZHHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-2-24(34)33-14-19(15-33)32-12-18(13-32)21-11-22-26(25(29-21)17-3-4-17)36-16-20-23(5-6-28-27(20)30-22)31-7-9-35-10-8-31/h2,5-6,11,17-19H,1,3-4,7-10,12-16H2,(H,28,30).
What are the key properties of 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?
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 has a molecular weight of 488.59 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165115045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).