1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

C26H33N7O3 — CID 164545386

IUPAC1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCC(c3cc4c(cn3)O[C@@H](C)c3c(ncnc3N3CCOCC3)N4)CC2)C1
InChIInChI=1S/C26H33N7O3/c1-3-23(34)33-14-19(15-33)31-6-4-18(5-7-31)20-12-21-22(13-27-20)36-17(2)24-25(30-21)28-16-29-26(24)32-8-10-35-11-9-32/h3,12-13,16-19H,1,4-11,14-15H2,2H3,(H,28,29,30)/t17-/m0/s1
InChIKeyQOWNOTMWUWWPAP-KRWDZBQOSA-N
MW491.60 g/mol
LogP2.48
Rot. Bonds4

About 1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 164545386) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID164545386
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCC(c3cc4c(cn3)O[C@@H](C)c3c(ncnc3N3CCOCC3)N4)CC2)C1
InChIInChI=1S/C26H33N7O3/c1-3-23(34)33-14-19(15-33)31-6-4-18(5-7-31)20-12-21-22(13-27-20)36-17(2)24-25(30-21)28-16-29-26(24)32-8-10-35-11-9-32/h3,12-13,16-19H,1,4-11,14-15H2,2H3,(H,28,29,30)/t17-/m0/s1
InChIKeyQOWNOTMWUWWPAP-KRWDZBQOSA-N
XLogP2.48
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 164545386) is 1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCC(c3cc4c(cn3)O[C@@H](C)c3c(ncnc3N3CCOCC3)N4)CC2)C1.
What is the InChIKey of 1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is QOWNOTMWUWWPAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-3-23(34)33-14-19(15-33)31-6-4-18(5-7-31)20-12-21-22(13-27-20)36-17(2)24-25(30-21)28-16-29-26(24)32-8-10-35-11-9-32/h3,12-13,16-19H,1,4-11,14-15H2,2H3,(H,28,29,30)/t17-/m0/s1.
What are the key properties of 1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 491.60 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(9S)-9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).