2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde

C41H55ClN6O4 — CID 171105569

IUPAC2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde
SMILES[H]/N=C(\C=C(/O)[C@H](C(=O)N1CCC(O)C1)C(C)C)N1CCC(CN2CCC(c3ccc4c(c3)C(C)(C)/C(=N\C)N4c3cccc(Cl)c3C=O)CC2)CC1
InChIInChI=1S/C41H55ClN6O4/c1-26(2)38(39(52)47-20-15-30(50)24-47)36(51)22-37(43)46-18-11-27(12-19-46)23-45-16-13-28(14-17-45)29-9-10-35-32(21-29)41(3,4)40(44-5)48(35)34-8-6-7-33(42)31(34)25-49/h6-10,21-22,25-28,30,38,43,50-51H,11-20,23-24H2,1-5H3/b36-22-,43-37+,44-40+/t30?,38-/m1/s1
InChIKeyJUDLHUBQSZYTMB-DJYIBJDFSA-N
MW731.38 g/mol
LogP6.79
Rot. Bonds9

About 2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde

2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde (PubChem CID 171105569) has the molecular formula C41H55ClN6O4 and a molecular weight of 731.38 g/mol. Its IUPAC name is 2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde
PubChem CID171105569
Molecular FormulaC41H55ClN6O4
Molecular Weight731.38 g/mol
Exact Mass730.40
IUPAC Name2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde
SMILES[H]/N=C(\C=C(/O)[C@H](C(=O)N1CCC(O)C1)C(C)C)N1CCC(CN2CCC(c3ccc4c(c3)C(C)(C)/C(=N\C)N4c3cccc(Cl)c3C=O)CC2)CC1
InChIInChI=1S/C41H55ClN6O4/c1-26(2)38(39(52)47-20-15-30(50)24-47)36(51)22-37(43)46-18-11-27(12-19-46)23-45-16-13-28(14-17-45)29-9-10-35-32(21-29)41(3,4)40(44-5)48(35)34-8-6-7-33(42)31(34)25-49/h6-10,21-22,25-28,30,38,43,50-51H,11-20,23-24H2,1-5H3/b36-22-,43-37+,44-40+/t30?,38-/m1/s1
InChIKeyJUDLHUBQSZYTMB-DJYIBJDFSA-N
XLogP6.79
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.38
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde?
The IUPAC name of 2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde (CID 171105569) is 2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde.
What is the SMILES notation for 2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde?
The canonical SMILES for 2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde is [H]/N=C(\C=C(/O)[C@H](C(=O)N1CCC(O)C1)C(C)C)N1CCC(CN2CCC(c3ccc4c(c3)C(C)(C)/C(=N\C)N4c3cccc(Cl)c3C=O)CC2)CC1.
What is the InChIKey of 2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde?
The InChIKey is JUDLHUBQSZYTMB-DJYIBJDFSA-N. The full InChI is InChI=1S/C41H55ClN6O4/c1-26(2)38(39(52)47-20-15-30(50)24-47)36(51)22-37(43)46-18-11-27(12-19-46)23-45-16-13-28(14-17-45)29-9-10-35-32(21-29)41(3,4)40(44-5)48(35)34-8-6-7-33(42)31(34)25-49/h6-10,21-22,25-28,30,38,43,50-51H,11-20,23-24H2,1-5H3/b36-22-,43-37+,44-40+/t30?,38-/m1/s1.
What are the key properties of 2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde?
2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde has a molecular weight of 731.38 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[5-[1-[[1-[(Z,4R)-3-hydroxy-4-(3-hydroxypyrrolidine-1-carbonyl)-5-methylhex-2-enimidoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,3-dimethyl-2-methyliminoindol-1-yl]benzaldehyde is sourced from PubChem (CID 171105569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).