tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate

C40H52N4O7 — CID 69235466

IUPACtert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(Cc1ccc(OC)cn1)C(=O)[C@@H]1C[C@H](C(=O)NCC2(CCCCOC)c3ccccc3Oc3ccccc32)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C40H52N4O7/c1-7-43(26-30-18-19-31(49-6)23-41-30)37(46)29-22-28(24-44(25-29)38(47)51-39(2,3)4)36(45)42-27-40(20-12-13-21-48-5)32-14-8-10-16-34(32)50-35-17-11-9-15-33(35)40/h8-11,14-19,23,28-29H,7,12-13,20-22,24-27H2,1-6H3,(H,42,45)/t28-,29+/m0/s1
InChIKeyWFRXKIOXCXFTLL-URLMMPGGSA-N
MW700.88 g/mol
LogP6.34
Rot. Bonds13

About tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 69235466) has the molecular formula C40H52N4O7 and a molecular weight of 700.88 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID69235466
Molecular FormulaC40H52N4O7
Molecular Weight700.88 g/mol
Exact Mass700.38
IUPAC Nametert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(Cc1ccc(OC)cn1)C(=O)[C@@H]1C[C@H](C(=O)NCC2(CCCCOC)c3ccccc3Oc3ccccc32)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C40H52N4O7/c1-7-43(26-30-18-19-31(49-6)23-41-30)37(46)29-22-28(24-44(25-29)38(47)51-39(2,3)4)36(45)42-27-40(20-12-13-21-48-5)32-14-8-10-16-34(32)50-35-17-11-9-15-33(35)40/h8-11,14-19,23,28-29H,7,12-13,20-22,24-27H2,1-6H3,(H,42,45)/t28-,29+/m0/s1
InChIKeyWFRXKIOXCXFTLL-URLMMPGGSA-N
XLogP6.34
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 69238020
tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 69136579
tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropoxy)-5-methyl-2-pyridinyl]carbamoyl]-5-[[2-(ethoxymethyl)-4-methylpentyl]carbamoyl]piperidine-1-carboxylate
CID 163746661
tert-butyl (3R,5S)-3-[ethyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(2-methoxy-6-methylphenyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen
CID 143500143
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 3-[2-(diethylamino)ethylcarbamoyl]azetidine-1-carboxylate
CID 178059577
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 91146615
tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate
CID 143499992
tert-butyl 3-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]piperidine-1-carboxylate
CID 55441174
5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70954305
tert-butyl 3-[ethyl-[(4-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 71635208

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate (CID 69235466) is tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate is CCN(Cc1ccc(OC)cn1)C(=O)[C@@H]1C[C@H](C(=O)NCC2(CCCCOC)c3ccccc3Oc3ccccc32)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is WFRXKIOXCXFTLL-URLMMPGGSA-N. The full InChI is InChI=1S/C40H52N4O7/c1-7-43(26-30-18-19-31(49-6)23-41-30)37(46)29-22-28(24-44(25-29)38(47)51-39(2,3)4)36(45)42-27-40(20-12-13-21-48-5)32-14-8-10-16-34(32)50-35-17-11-9-15-33(35)40/h8-11,14-19,23,28-29H,7,12-13,20-22,24-27H2,1-6H3,(H,42,45)/t28-,29+/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 700.88 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 69235466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).