[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid

C26H24ClN5O5 — CID 69439318

IUPAC[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid
SMILESCn1c(=O)c2c(nc(N3CCC[C@@H](NC(=O)O)C3)n2Cc2ccccc2Cl)c2cc3c(cc21)C(=O)OC3
InChIInChI=1S/C26H24ClN5O5/c1-30-20-10-17-15(13-37-24(17)34)9-18(20)21-22(23(30)33)32(11-14-5-2-3-7-19(14)27)25(29-21)31-8-4-6-16(12-31)28-26(35)36/h2-3,5,7,9-10,16,28H,4,6,8,11-13H2,1H3,(H,35,36)/t16-/m1/s1
InChIKeyPQJBHXHNGGPSHO-MRXNPFEDSA-N
MW521.96 g/mol
LogP3.50
Rot. Bonds4

About [(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid

[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 69439318) has the molecular formula C26H24ClN5O5 and a molecular weight of 521.96 g/mol. Its IUPAC name is [(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid
PubChem CID69439318
Molecular FormulaC26H24ClN5O5
Molecular Weight521.96 g/mol
Exact Mass521.15
IUPAC Name[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid
SMILESCn1c(=O)c2c(nc(N3CCC[C@@H](NC(=O)O)C3)n2Cc2ccccc2Cl)c2cc3c(cc21)C(=O)OC3
InChIInChI=1S/C26H24ClN5O5/c1-30-20-10-17-15(13-37-24(17)34)9-18(20)21-22(23(30)33)32(11-14-5-2-3-7-19(14)27)25(29-21)31-8-4-6-16(12-31)28-26(35)36/h2-3,5,7,9-10,16,28H,4,6,8,11-13H2,1H3,(H,35,36)/t16-/m1/s1
InChIKeyPQJBHXHNGGPSHO-MRXNPFEDSA-N
XLogP3.50
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.96
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid (CID 69439318) is [(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid is Cn1c(=O)c2c(nc(N3CCC[C@@H](NC(=O)O)C3)n2Cc2ccccc2Cl)c2cc3c(cc21)C(=O)OC3.
What is the InChIKey of [(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is PQJBHXHNGGPSHO-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24ClN5O5/c1-30-20-10-17-15(13-37-24(17)34)9-18(20)21-22(23(30)33)32(11-14-5-2-3-7-19(14)27)25(29-21)31-8-4-6-16(12-31)28-26(35)36/h2-3,5,7,9-10,16,28H,4,6,8,11-13H2,1H3,(H,35,36)/t16-/m1/s1.
What are the key properties of [(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid?
[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 521.96 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 69439318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).