(2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid

C25H28ClN5O5 — CID 11598742

IUPAC(2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)CN(CC(=O)N2CCC[C@@H]2C(=O)O)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C25H28ClN5O5/c1-25(2)13-30(11-21(32)31-7-3-4-19(31)24(34)35)20(12-36-25)23(33)29-17-9-14(26)8-16-15-5-6-27-10-18(15)28-22(16)17/h5-6,8-10,19-20,28H,3-4,7,11-13H2,1-2H3,(H,29,33)(H,34,35)/t19-,20+/m1/s1
InChIKeyDBURCVXCFZAEFB-UXHICEINSA-N
MW513.98 g/mol
LogP2.86
Rot. Bonds5

About (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 11598742) has the molecular formula C25H28ClN5O5 and a molecular weight of 513.98 g/mol. Its IUPAC name is (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID11598742
Molecular FormulaC25H28ClN5O5
Molecular Weight513.98 g/mol
Exact Mass513.18
IUPAC Name(2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)CN(CC(=O)N2CCC[C@@H]2C(=O)O)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C25H28ClN5O5/c1-25(2)13-30(11-21(32)31-7-3-4-19(31)24(34)35)20(12-36-25)23(33)29-17-9-14(26)8-16-15-5-6-27-10-18(15)28-22(16)17/h5-6,8-10,19-20,28H,3-4,7,11-13H2,1-2H3,(H,29,33)(H,34,35)/t19-,20+/m1/s1
InChIKeyDBURCVXCFZAEFB-UXHICEINSA-N
XLogP2.86
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 11598742) is (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid is CC1(C)CN(CC(=O)N2CCC[C@@H]2C(=O)O)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.
What is the InChIKey of (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DBURCVXCFZAEFB-UXHICEINSA-N. The full InChI is InChI=1S/C25H28ClN5O5/c1-25(2)13-30(11-21(32)31-7-3-4-19(31)24(34)35)20(12-36-25)23(33)29-17-9-14(26)8-16-15-5-6-27-10-18(15)28-22(16)17/h5-6,8-10,19-20,28H,3-4,7,11-13H2,1-2H3,(H,29,33)(H,34,35)/t19-,20+/m1/s1.
What are the key properties of (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 513.98 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11598742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).