[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid

C22H26ClN5O4 — CID 68830175

IUPAC[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid
SMILESCc1c(N2CCC[C@@H](NC(=O)O)C2)n(Cc2ccccc2Cl)c2c(=O)n(C)c(=O)n(C)c12
InChIInChI=1S/C22H26ClN5O4/c1-13-17-18(20(29)26(3)22(32)25(17)2)28(11-14-7-4-5-9-16(14)23)19(13)27-10-6-8-15(12-27)24-21(30)31/h4-5,7,9,15,24H,6,8,10-12H2,1-3H3,(H,30,31)/t15-/m1/s1
InChIKeyHJYGJICYEFPTHP-OAHLLOKOSA-N
MW459.93 g/mol
LogP2.29
Rot. Bonds4

About [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid

[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid (PubChem CID 68830175) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid
PubChem CID68830175
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Name[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid
SMILESCc1c(N2CCC[C@@H](NC(=O)O)C2)n(Cc2ccccc2Cl)c2c(=O)n(C)c(=O)n(C)c12
InChIInChI=1S/C22H26ClN5O4/c1-13-17-18(20(29)26(3)22(32)25(17)2)28(11-14-7-4-5-9-16(14)23)19(13)27-10-6-8-15(12-27)24-21(30)31/h4-5,7,9,15,24H,6,8,10-12H2,1-3H3,(H,30,31)/t15-/m1/s1
InChIKeyHJYGJICYEFPTHP-OAHLLOKOSA-N
XLogP2.29
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid (CID 68830175) is [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid is Cc1c(N2CCC[C@@H](NC(=O)O)C2)n(Cc2ccccc2Cl)c2c(=O)n(C)c(=O)n(C)c12.
What is the InChIKey of [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid?
The InChIKey is HJYGJICYEFPTHP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-13-17-18(20(29)26(3)22(32)25(17)2)28(11-14-7-4-5-9-16(14)23)19(13)27-10-6-8-15(12-27)24-21(30)31/h4-5,7,9,15,24H,6,8,10-12H2,1-3H3,(H,30,31)/t15-/m1/s1.
What are the key properties of [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid?
[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid has a molecular weight of 459.93 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3,7-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 68830175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).