N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide

C31H35N9O3 — CID 70954685

IUPACN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(C(=O)Nc4c(C)noc4C)CC3)c(c1)CCc1cncc(c1)N2
InChIInChI=1S/C31H35N9O3/c1-18-15-33-30-35-25-12-22(16-32-17-25)4-5-23-14-24(34-29(18)38-30)6-7-26(23)36-27(41)13-21-8-10-40(11-9-21)31(42)37-28-19(2)39-43-20(28)3/h6-7,12,14-17,21H,4-5,8-11,13H2,1-3H3,(H,36,41)(H,37,42)(H2,33,34,35,38)
InChIKeyZERHHIOPYYBTKL-UHFFFAOYSA-N
MW581.68 g/mol
LogP5.64
Rot. Bonds4

About N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide

N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 70954685) has the molecular formula C31H35N9O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID70954685
Molecular FormulaC31H35N9O3
Molecular Weight581.68 g/mol
Exact Mass581.29
IUPAC NameN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(C(=O)Nc4c(C)noc4C)CC3)c(c1)CCc1cncc(c1)N2
InChIInChI=1S/C31H35N9O3/c1-18-15-33-30-35-25-12-22(16-32-17-25)4-5-23-14-24(34-29(18)38-30)6-7-26(23)36-27(41)13-21-8-10-40(11-9-21)31(42)37-28-19(2)39-43-20(28)3/h6-7,12,14-17,21H,4-5,8-11,13H2,1-3H3,(H,36,41)(H,37,42)(H2,33,34,35,38)
InChIKeyZERHHIOPYYBTKL-UHFFFAOYSA-N
XLogP5.64
TPSA150.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide (CID 70954685) is N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide is Cc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(C(=O)Nc4c(C)noc4C)CC3)c(c1)CCc1cncc(c1)N2.
What is the InChIKey of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is ZERHHIOPYYBTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O3/c1-18-15-33-30-35-25-12-22(16-32-17-25)4-5-23-14-24(34-29(18)38-30)6-7-26(23)36-27(41)13-21-8-10-40(11-9-21)31(42)37-28-19(2)39-43-20(28)3/h6-7,12,14-17,21H,4-5,8-11,13H2,1-3H3,(H,36,41)(H,37,42)(H2,33,34,35,38).
What are the key properties of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 581.68 g/mol, XLogP of 5.64, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 70954685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).