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

C27H35N6O2P — CID 165114900

IUPAC1-[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
SMILESC=CC(=O)N1CCC(N2CC(c3cc4c(c(C)n3)OCc3c(N5CCPCC5)ccnc3N4)C2)CC1
InChIInChI=1S/C27H35N6O2P/c1-3-25(34)32-8-5-20(6-9-32)33-15-19(16-33)22-14-23-26(18(2)29-22)35-17-21-24(4-7-28-27(21)30-23)31-10-12-36-13-11-31/h3-4,7,14,19-20,36H,1,5-6,8-13,15-17H2,2H3,(H,28,30)
InChIKeyONVMAZNKXJDHEF-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.50
Rot. Bonds4

About 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

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 (PubChem CID 165114900) has the molecular formula C27H35N6O2P and a molecular weight of 506.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID165114900
Molecular FormulaC27H35N6O2P
Molecular Weight506.59 g/mol
Exact Mass506.26
IUPAC Name1-[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
SMILESC=CC(=O)N1CCC(N2CC(c3cc4c(c(C)n3)OCc3c(N5CCPCC5)ccnc3N4)C2)CC1
InChIInChI=1S/C27H35N6O2P/c1-3-25(34)32-8-5-20(6-9-32)33-15-19(16-33)22-14-23-26(18(2)29-22)35-17-21-24(4-7-28-27(21)30-23)31-10-12-36-13-11-31/h3-4,7,14,19-20,36H,1,5-6,8-13,15-17H2,2H3,(H,28,30)
InChIKeyONVMAZNKXJDHEF-UHFFFAOYSA-N
XLogP3.50
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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-[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
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-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-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen
CID 165114250
1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171408528
1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167141544
1-[(3R)-3-[4-(7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 164545967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC(N2CC(c3cc4c(c(C)n3)OCc3c(N5CCPCC5)ccnc3N4)C2)CC1.
What is the InChIKey of 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?
The InChIKey is ONVMAZNKXJDHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N6O2P/c1-3-25(34)32-8-5-20(6-9-32)33-15-19(16-33)22-14-23-26(18(2)29-22)35-17-21-24(4-7-28-27(21)30-23)31-10-12-36-13-11-31/h3-4,7,14,19-20,36H,1,5-6,8-13,15-17H2,2H3,(H,28,30).
What are the key properties of 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?
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 has a molecular weight of 506.59 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165114900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).