methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate

C28H34ClN5O5 — CID 11628239

IUPACmethyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C28H34ClN5O5/c1-28(2)16-34(14-24(35)33-8-5-17(6-9-33)10-25(36)38-3)23(15-39-28)27(37)32-21-12-18(29)11-20-19-4-7-30-13-22(19)31-26(20)21/h4,7,11-13,17,23,31H,5-6,8-10,14-16H2,1-3H3,(H,32,37)/t23-/m0/s1
InChIKeyJEHCZFWEOUNPCX-QHCPKHFHSA-N
MW556.06 g/mol
LogP3.59
Rot. Bonds6

About methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate

methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate (PubChem CID 11628239) has the molecular formula C28H34ClN5O5 and a molecular weight of 556.06 g/mol. Its IUPAC name is methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate
PubChem CID11628239
Molecular FormulaC28H34ClN5O5
Molecular Weight556.06 g/mol
Exact Mass555.22
IUPAC Namemethyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C28H34ClN5O5/c1-28(2)16-34(14-24(35)33-8-5-17(6-9-33)10-25(36)38-3)23(15-39-28)27(37)32-21-12-18(29)11-20-19-4-7-30-13-22(19)31-26(20)21/h4,7,11-13,17,23,31H,5-6,8-10,14-16H2,1-3H3,(H,32,37)/t23-/m0/s1
InChIKeyJEHCZFWEOUNPCX-QHCPKHFHSA-N
XLogP3.59
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.06
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate (CID 11628239) is methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.
What is the InChIKey of methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate?
The InChIKey is JEHCZFWEOUNPCX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34ClN5O5/c1-28(2)16-34(14-24(35)33-8-5-17(6-9-33)10-25(36)38-3)23(15-39-28)27(37)32-21-12-18(29)11-20-19-4-7-30-13-22(19)31-26(20)21/h4,7,11-13,17,23,31H,5-6,8-10,14-16H2,1-3H3,(H,32,37)/t23-/m0/s1.
What are the key properties of methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate?
methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate has a molecular weight of 556.06 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetate is sourced from PubChem (CID 11628239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).