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

C25H34N6O2 — CID 165115467

IUPAC12-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
SMILESCc1nc(C2CCN([C@@H]3CCNC3)CC2)cc2c1OCc1c(N3CCOCC3)ccnc1N2
InChIInChI=1S/C25H34N6O2/c1-17-24-22(14-21(28-17)18-4-8-30(9-5-18)19-2-6-26-15-19)29-25-20(16-33-24)23(3-7-27-25)31-10-12-32-13-11-31/h3,7,14,18-19,26H,2,4-6,8-13,15-16H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyIAQVLXZINRQBPR-LJQANCHMSA-N
MW450.59 g/mol
LogP2.80
Rot. Bonds3

About 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

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 (PubChem CID 165115467) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID165115467
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name12-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
SMILESCc1nc(C2CCN([C@@H]3CCNC3)CC2)cc2c1OCc1c(N3CCOCC3)ccnc1N2
InChIInChI=1S/C25H34N6O2/c1-17-24-22(14-21(28-17)18-4-8-30(9-5-18)19-2-6-26-15-19)29-25-20(16-33-24)23(3-7-27-25)31-10-12-32-13-11-31/h3,7,14,18-19,26H,2,4-6,8-13,15-16H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyIAQVLXZINRQBPR-LJQANCHMSA-N
XLogP2.80
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165114837
4-[14-[1-(azetidin-3-yl)piperidin-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-7-yl]-1,4-thiazinane 1,1-dioxide
CID 164545791
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
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-[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
8-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine;prop-2-enal
CID 165115307
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
9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165114352
9-[1-(azetidin-3-yl)-3-fluoropiperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165115012
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
tert-butyl 12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 165114181

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C2CCN([C@@H]3CCNC3)CC2)cc2c1OCc1c(N3CCOCC3)ccnc1N2.
What is the InChIKey of 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?
The InChIKey is IAQVLXZINRQBPR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-17-24-22(14-21(28-17)18-4-8-30(9-5-18)19-2-6-26-15-19)29-25-20(16-33-24)23(3-7-27-25)31-10-12-32-13-11-31/h3,7,14,18-19,26H,2,4-6,8-13,15-16H2,1H3,(H,27,29)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 450.59 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165115467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).