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

C49H54N20O5 — CID 121268252

IUPACbis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
SMILESCc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnnn2[C@H](C)OC(=O)O[C@@H](C)n2nnnc2-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)nc3)cnn2C)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C49H54N20O5/c1-29-11-7-21-52-43(29)66(35-13-9-19-50-25-35)47(70)39-17-15-33(23-54-39)37-27-56-64(5)41(37)45-58-60-62-68(45)31(3)73-49(72)74-32(4)69-46(59-61-63-69)42-38(28-57-65(42)6)34-16-18-40(55-24-34)48(71)67(36-14-10-20-51-26-36)44-30(2)12-8-22-53-44/h7-8,11-12,15-18,21-24,27-28,31-32,35-36,50-51H,9-10,13-14,19-20,25-26H2,1-6H3/t31-,32-,35+,36+/m0/s1
InChIKeyNPVVRDOUXGYWIQ-BSTNIHDZSA-N
MW1003.11 g/mol
LogP4.68
Rot. Bonds14

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

bis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate (PubChem CID 121268252) has the molecular formula C49H54N20O5 and a molecular weight of 1003.11 g/mol. Its IUPAC name is bis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate.

Molecular Properties

Compound Namebis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
PubChem CID121268252
Molecular FormulaC49H54N20O5
Molecular Weight1003.11 g/mol
Exact Mass1002.46
IUPAC Namebis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
SMILESCc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnnn2[C@H](C)OC(=O)O[C@@H](C)n2nnnc2-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)nc3)cnn2C)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C49H54N20O5/c1-29-11-7-21-52-43(29)66(35-13-9-19-50-25-35)47(70)39-17-15-33(23-54-39)37-27-56-64(5)41(37)45-58-60-62-68(45)31(3)73-49(72)74-32(4)69-46(59-61-63-69)42-38(28-57-65(42)6)34-16-18-40(55-24-34)48(71)67(36-14-10-20-51-26-36)44-30(2)12-8-22-53-44/h7-8,11-12,15-18,21-24,27-28,31-32,35-36,50-51H,9-10,13-14,19-20,25-26H2,1-6H3/t31-,32-,35+,36+/m0/s1
InChIKeyNPVVRDOUXGYWIQ-BSTNIHDZSA-N
XLogP4.68
TPSA274.61 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.11
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Analyze bis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-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-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The IUPAC name of bis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate (CID 121268252) is bis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate.
What is the SMILES notation for bis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The canonical SMILES for bis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate is Cc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnnn2[C@H](C)OC(=O)O[C@@H](C)n2nnnc2-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)nc3)cnn2C)cn1)[C@@H]1CCCNC1.
What is the InChIKey of bis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The InChIKey is NPVVRDOUXGYWIQ-BSTNIHDZSA-N. The full InChI is InChI=1S/C49H54N20O5/c1-29-11-7-21-52-43(29)66(35-13-9-19-50-25-35)47(70)39-17-15-33(23-54-39)37-27-56-64(5)41(37)45-58-60-62-68(45)31(3)73-49(72)74-32(4)69-46(59-61-63-69)42-38(28-57-65(42)6)34-16-18-40(55-24-34)48(71)67(36-14-10-20-51-26-36)44-30(2)12-8-22-53-44/h7-8,11-12,15-18,21-24,27-28,31-32,35-36,50-51H,9-10,13-14,19-20,25-26H2,1-6H3/t31-,32-,35+,36+/m0/s1.
What are the key properties of bis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
bis[(1S)-1-[5-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate has a molecular weight of 1003.11 g/mol, XLogP of 4.68, 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-[1-methyl-4-[6-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-3-pyridinyl]pyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate is sourced from PubChem (CID 121268252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).