1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one

C41H46N12O3 — CID 175276626

IUPAC1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one
SMILESCc1cc(CC(C(=O)C(Cc2cc(C)no2)N2CC[C@H](C)[C@H](c3ncc4cnc5[nH]ccc5n34)C2)N2CC[C@H](C)[C@H](c3ncc4cnc5[nH]ccc5n34)C2)on1
InChIInChI=1S/C41H46N12O3/c1-23-7-11-50(21-31(23)40-46-19-27-17-44-38-33(52(27)40)5-9-42-38)35(15-29-13-25(3)48-55-29)37(54)36(16-30-14-26(4)49-56-30)51-12-8-24(2)32(22-51)41-47-20-28-18-45-39-34(53(28)41)6-10-43-39/h5-6,9-10,13-14,17-20,23-24,31-32,35-36,42-43H,7-8,11-12,15-16,21-22H2,1-4H3/t23-,24-,31+,32+,35?,36?/m0/s1
InChIKeyCFGASEHKOHDYOO-LSOKWSGYSA-N
MW754.90 g/mol
LogP5.67
Rot. Bonds10

About 1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one

1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one (PubChem CID 175276626) has the molecular formula C41H46N12O3 and a molecular weight of 754.90 g/mol. Its IUPAC name is 1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one
PubChem CID175276626
Molecular FormulaC41H46N12O3
Molecular Weight754.90 g/mol
Exact Mass754.38
IUPAC Name1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one
SMILESCc1cc(CC(C(=O)C(Cc2cc(C)no2)N2CC[C@H](C)[C@H](c3ncc4cnc5[nH]ccc5n34)C2)N2CC[C@H](C)[C@H](c3ncc4cnc5[nH]ccc5n34)C2)on1
InChIInChI=1S/C41H46N12O3/c1-23-7-11-50(21-31(23)40-46-19-27-17-44-38-33(52(27)40)5-9-42-38)35(15-29-13-25(3)48-55-29)37(54)36(16-30-14-26(4)49-56-30)51-12-8-24(2)32(22-51)41-47-20-28-18-45-39-34(53(28)41)6-10-43-39/h5-6,9-10,13-14,17-20,23-24,31-32,35-36,42-43H,7-8,11-12,15-16,21-22H2,1-4H3/t23-,24-,31+,32+,35?,36?/m0/s1
InChIKeyCFGASEHKOHDYOO-LSOKWSGYSA-N
XLogP5.67
TPSA167.57 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.90
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one?
The IUPAC name of 1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one (CID 175276626) is 1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one.
What is the SMILES notation for 1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one?
The canonical SMILES for 1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one is Cc1cc(CC(C(=O)C(Cc2cc(C)no2)N2CC[C@H](C)[C@H](c3ncc4cnc5[nH]ccc5n34)C2)N2CC[C@H](C)[C@H](c3ncc4cnc5[nH]ccc5n34)C2)on1.
What is the InChIKey of 1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one?
The InChIKey is CFGASEHKOHDYOO-LSOKWSGYSA-N. The full InChI is InChI=1S/C41H46N12O3/c1-23-7-11-50(21-31(23)40-46-19-27-17-44-38-33(52(27)40)5-9-42-38)35(15-29-13-25(3)48-55-29)37(54)36(16-30-14-26(4)49-56-30)51-12-8-24(2)32(22-51)41-47-20-28-18-45-39-34(53(28)41)6-10-43-39/h5-6,9-10,13-14,17-20,23-24,31-32,35-36,42-43H,7-8,11-12,15-16,21-22H2,1-4H3/t23-,24-,31+,32+,35?,36?/m0/s1.
What are the key properties of 1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one?
1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one has a molecular weight of 754.90 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one is sourced from PubChem (CID 175276626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).