tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate

C29H32ClN5O7S — CID 87645375

IUPACtert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate
SMILESCC1=CC=C(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)C(OC2CCCN(C(=O)OC(C)(C)C)C2)C1=S(=O)=O
InChIInChI=1S/C29H32ClN5O7S/c1-17-9-11-20(24(25(17)43(39)40)41-19-7-6-14-35(16-19)28(38)42-29(2,3)4)26(36)33-21-8-5-13-31-23(21)27(37)34-22-12-10-18(30)15-32-22/h5,8-13,15,19,24H,6-7,14,16H2,1-4H3,(H,33,36)(H,32,34,37)
InChIKeyRBXWNVIWKMNTRP-UHFFFAOYSA-N
MW630.12 g/mol
LogP4.04
Rot. Bonds6

About tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate

tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate (PubChem CID 87645375) has the molecular formula C29H32ClN5O7S and a molecular weight of 630.12 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate
PubChem CID87645375
Molecular FormulaC29H32ClN5O7S
Molecular Weight630.12 g/mol
Exact Mass629.17
IUPAC Nametert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate
SMILESCC1=CC=C(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)C(OC2CCCN(C(=O)OC(C)(C)C)C2)C1=S(=O)=O
InChIInChI=1S/C29H32ClN5O7S/c1-17-9-11-20(24(25(17)43(39)40)41-19-7-6-14-35(16-19)28(38)42-29(2,3)4)26(36)33-21-8-5-13-31-23(21)27(37)34-22-12-10-18(30)15-32-22/h5,8-13,15,19,24H,6-7,14,16H2,1-4H3,(H,33,36)(H,32,34,37)
InChIKeyRBXWNVIWKMNTRP-UHFFFAOYSA-N
XLogP4.04
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.12
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride
CID 87645504
tert-butyl N-[3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypropyl]carbamate
CID 87645244
3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide
CID 87645239
methyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoylamino]pyridine-2-carboxylate
CID 139533668
tert-butyl (3R)-3-[(3-hydroxy-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630690
N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]pyridine-2-carboxamide
CID 11475123
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 21072729
tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate
CID 68532666
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688
tert-butyl 4-[(1E,3Z)-1,4-diamino-5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylanilino]-5-oxopenta-1,3-dienyl]-1,4-diazepane-1-carboxylate
CID 142112034
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630577
tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68535476

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate (CID 87645375) is tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate is CC1=CC=C(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)C(OC2CCCN(C(=O)OC(C)(C)C)C2)C1=S(=O)=O.
What is the InChIKey of tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate?
The InChIKey is RBXWNVIWKMNTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O7S/c1-17-9-11-20(24(25(17)43(39)40)41-19-7-6-14-35(16-19)28(38)42-29(2,3)4)26(36)33-21-8-5-13-31-23(21)27(37)34-22-12-10-18(30)15-32-22/h5,8-13,15,19,24H,6-7,14,16H2,1-4H3,(H,33,36)(H,32,34,37).
What are the key properties of tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate?
tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate has a molecular weight of 630.12 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]carbamoyl]-5-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 87645375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).