bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate

C49H50Cl2N18O5 — CID 121268241

IUPACbis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
SMILESC[C@@H](OC(=O)O[C@H](C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C49H50Cl2N18O5/c1-29(68-45(58-60-62-68)41-37(27-56-64(41)3)31-13-17-33(18-14-31)47(70)66(35-9-5-21-52-25-35)43-39(50)11-7-23-54-43)73-49(72)74-30(2)69-46(59-61-63-69)42-38(28-57-65(42)4)32-15-19-34(20-16-32)48(71)67(36-10-6-22-53-26-36)44-40(51)12-8-24-55-44/h7-8,11-20,23-24,27-30,35-36,52-53H,5-6,9-10,21-22,25-26H2,1-4H3/t29-,30-,35-,36-/m1/s1
InChIKeyLZRBZKMZCDEHSE-VONQXTHZSA-N
MW1041.97 g/mol
LogP6.58
Rot. Bonds14

About bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate

bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate (PubChem CID 121268241) has the molecular formula C49H50Cl2N18O5 and a molecular weight of 1041.97 g/mol. Its IUPAC name is bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate.

Molecular Properties

Compound Namebis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
PubChem CID121268241
Molecular FormulaC49H50Cl2N18O5
Molecular Weight1041.97 g/mol
Exact Mass1040.36
IUPAC Namebis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
SMILESC[C@@H](OC(=O)O[C@H](C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C49H50Cl2N18O5/c1-29(68-45(58-60-62-68)41-37(27-56-64(41)3)31-13-17-33(18-14-31)47(70)66(35-9-5-21-52-25-35)43-39(50)11-7-23-54-43)73-49(72)74-30(2)69-46(59-61-63-69)42-38(28-57-65(42)4)32-15-19-34(20-16-32)48(71)67(36-10-6-22-53-26-36)44-40(51)12-8-24-55-44/h7-8,11-20,23-24,27-30,35-36,52-53H,5-6,9-10,21-22,25-26H2,1-4H3/t29-,30-,35-,36-/m1/s1
InChIKeyLZRBZKMZCDEHSE-VONQXTHZSA-N
XLogP6.58
TPSA248.83 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.97
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The IUPAC name of bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate (CID 121268241) is bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate.
What is the SMILES notation for bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The canonical SMILES for bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate is C[C@@H](OC(=O)O[C@H](C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C.
What is the InChIKey of bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The InChIKey is LZRBZKMZCDEHSE-VONQXTHZSA-N. The full InChI is InChI=1S/C49H50Cl2N18O5/c1-29(68-45(58-60-62-68)41-37(27-56-64(41)3)31-13-17-33(18-14-31)47(70)66(35-9-5-21-52-25-35)43-39(50)11-7-23-54-43)73-49(72)74-30(2)69-46(59-61-63-69)42-38(28-57-65(42)4)32-15-19-34(20-16-32)48(71)67(36-10-6-22-53-26-36)44-40(51)12-8-24-55-44/h7-8,11-20,23-24,27-30,35-36,52-53H,5-6,9-10,21-22,25-26H2,1-4H3/t29-,30-,35-,36-/m1/s1.
What are the key properties of bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate has a molecular weight of 1041.97 g/mol, XLogP of 6.58, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate is sourced from PubChem (CID 121268241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).