bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate

C47H48Cl2N20O5 — CID 121268223

IUPACbis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-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)nc2)cnn1C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)nc2)cnn1C
InChIInChI=1S/C47H48Cl2N20O5/c1-27(68-43(58-60-62-68)39-33(25-56-64(39)3)29-13-15-37(54-21-29)45(70)66(31-9-5-17-50-23-31)41-35(48)11-7-19-52-41)73-47(72)74-28(2)69-44(59-61-63-69)40-34(26-57-65(40)4)30-14-16-38(55-22-30)46(71)67(32-10-6-18-51-24-32)42-36(49)12-8-20-53-42/h7-8,11-16,19-22,25-28,31-32,50-51H,5-6,9-10,17-18,23-24H2,1-4H3/t27-,28-,31+,32+/m0/s1
InChIKeyOMCPZNVOHPQCIY-DSOCELCXSA-N
MW1043.94 g/mol
LogP5.37
Rot. Bonds14

About bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate

bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate (PubChem CID 121268223) has the molecular formula C47H48Cl2N20O5 and a molecular weight of 1043.94 g/mol. Its IUPAC name is bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate.

Molecular Properties

Compound Namebis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
PubChem CID121268223
Molecular FormulaC47H48Cl2N20O5
Molecular Weight1043.94 g/mol
Exact Mass1042.35
IUPAC Namebis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-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)nc2)cnn1C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)nc2)cnn1C
InChIInChI=1S/C47H48Cl2N20O5/c1-27(68-43(58-60-62-68)39-33(25-56-64(39)3)29-13-15-37(54-21-29)45(70)66(31-9-5-17-50-23-31)41-35(48)11-7-19-52-41)73-47(72)74-28(2)69-44(59-61-63-69)40-34(26-57-65(40)4)30-14-16-38(55-22-30)46(71)67(32-10-6-18-51-24-32)42-36(49)12-8-20-53-42/h7-8,11-16,19-22,25-28,31-32,50-51H,5-6,9-10,17-18,23-24H2,1-4H3/t27-,28-,31+,32+/m0/s1
InChIKeyOMCPZNVOHPQCIY-DSOCELCXSA-N
XLogP5.37
TPSA274.61 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.94
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Analyze bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-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[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The IUPAC name of bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate (CID 121268223) is bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate.
What is the SMILES notation for bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The canonical SMILES for bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-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)nc2)cnn1C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)nc2)cnn1C.
What is the InChIKey of bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The InChIKey is OMCPZNVOHPQCIY-DSOCELCXSA-N. The full InChI is InChI=1S/C47H48Cl2N20O5/c1-27(68-43(58-60-62-68)39-33(25-56-64(39)3)29-13-15-37(54-21-29)45(70)66(31-9-5-17-50-23-31)41-35(48)11-7-19-52-41)73-47(72)74-28(2)69-44(59-61-63-69)40-34(26-57-65(40)4)30-14-16-38(55-22-30)46(71)67(32-10-6-18-51-24-32)42-36(49)12-8-20-53-42/h7-8,11-16,19-22,25-28,31-32,50-51H,5-6,9-10,17-18,23-24H2,1-4H3/t27-,28-,31+,32+/m0/s1.
What are the key properties of bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate has a molecular weight of 1043.94 g/mol, XLogP of 5.37, 14 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S)-1-[5-[4-[6-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate is sourced from PubChem (CID 121268223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).