tert-butyl 3-[4-(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]azetidine-1-carboxylate

C28H39N7O4 — CID 164545903

IUPACtert-butyl 3-[4-(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]azetidine-1-carboxylate
SMILESCC1Oc2cnc(C3CCN(C4CN(C(=O)OC(C)(C)C)C4)CC3)cc2Nc2ncnc(N3CCOCC3)c21
InChIInChI=1S/C28H39N7O4/c1-18-24-25(30-17-31-26(24)34-9-11-37-12-10-34)32-22-13-21(29-14-23(22)38-18)19-5-7-33(8-6-19)20-15-35(16-20)27(36)39-28(2,3)4/h13-14,17-20H,5-12,15-16H2,1-4H3,(H,30,31,32)
InChIKeyPQYCLTIENDOFBA-UHFFFAOYSA-N
MW537.67 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl 3-[4-(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]azetidine-1-carboxylate

tert-butyl 3-[4-(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]azetidine-1-carboxylate (PubChem CID 164545903) has the molecular formula C28H39N7O4 and a molecular weight of 537.67 g/mol. Its IUPAC name is tert-butyl 3-[4-(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]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(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]azetidine-1-carboxylate
PubChem CID164545903
Molecular FormulaC28H39N7O4
Molecular Weight537.67 g/mol
Exact Mass537.31
IUPAC Nametert-butyl 3-[4-(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]azetidine-1-carboxylate
SMILESCC1Oc2cnc(C3CCN(C4CN(C(=O)OC(C)(C)C)C4)CC3)cc2Nc2ncnc(N3CCOCC3)c21
InChIInChI=1S/C28H39N7O4/c1-18-24-25(30-17-31-26(24)34-9-11-37-12-10-34)32-22-13-21(29-14-23(22)38-18)19-5-7-33(8-6-19)20-15-35(16-20)27(36)39-28(2,3)4/h13-14,17-20H,5-12,15-16H2,1-4H3,(H,30,31,32)
InChIKeyPQYCLTIENDOFBA-UHFFFAOYSA-N
XLogP3.70
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[4-(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]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 167141580
tert-butyl 3-[3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidine-1-carboxylate;propane
CID 164545338
tert-butyl 3-[4-[7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 171408497
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-[(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
tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
CID 164545695
tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate
CID 171408544
tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
CID 171408490
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
9-(azetidin-3-yl)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 164545667
tert-butyl (3R)-3-methyl-4-[6-(oxan-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 126850150
1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 164545885

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(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]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(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]azetidine-1-carboxylate (CID 164545903) is tert-butyl 3-[4-(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]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(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]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(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]azetidine-1-carboxylate is CC1Oc2cnc(C3CCN(C4CN(C(=O)OC(C)(C)C)C4)CC3)cc2Nc2ncnc(N3CCOCC3)c21.
What is the InChIKey of tert-butyl 3-[4-(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]azetidine-1-carboxylate?
The InChIKey is PQYCLTIENDOFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O4/c1-18-24-25(30-17-31-26(24)34-9-11-37-12-10-34)32-22-13-21(29-14-23(22)38-18)19-5-7-33(8-6-19)20-15-35(16-20)27(36)39-28(2,3)4/h13-14,17-20H,5-12,15-16H2,1-4H3,(H,30,31,32).
What are the key properties of tert-butyl 3-[4-(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]azetidine-1-carboxylate?
tert-butyl 3-[4-(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]azetidine-1-carboxylate has a molecular weight of 537.67 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(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]azetidine-1-carboxylate is sourced from PubChem (CID 164545903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).