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

C28H33N9O4 — CID 86279365

IUPACethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate
SMILESCCOC(=O)O[C@@H](C)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3)cnn2C)n1
InChIInChI=1S/C28H33N9O4/c1-5-40-28(39)41-19(3)37-33-25(32-34-37)24-23(17-31-35(24)4)20-10-12-21(13-11-20)27(38)36(22-9-7-14-29-16-22)26-18(2)8-6-15-30-26/h6,8,10-13,15,17,19,22,29H,5,7,9,14,16H2,1-4H3/t19-,22+/m0/s1
InChIKeyABANEIZXIXLINC-SIKLNZKXSA-N
MW559.63 g/mol
LogP3.53
Rot. Bonds8

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

ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate (PubChem CID 86279365) has the molecular formula C28H33N9O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate.

Molecular Properties

Compound Nameethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate
PubChem CID86279365
Molecular FormulaC28H33N9O4
Molecular Weight559.63 g/mol
Exact Mass559.27
IUPAC Nameethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate
SMILESCCOC(=O)O[C@@H](C)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3)cnn2C)n1
InChIInChI=1S/C28H33N9O4/c1-5-40-28(39)41-19(3)37-33-25(32-34-37)24-23(17-31-35(24)4)20-10-12-21(13-11-20)27(38)36(22-9-7-14-29-16-22)26-18(2)8-6-15-30-26/h6,8,10-13,15,17,19,22,29H,5,7,9,14,16H2,1-4H3/t19-,22+/m0/s1
InChIKeyABANEIZXIXLINC-SIKLNZKXSA-N
XLogP3.53
TPSA142.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate?
The IUPAC name of ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate (CID 86279365) is ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate.
What is the SMILES notation for ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate?
The canonical SMILES for ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate is CCOC(=O)O[C@@H](C)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3)cnn2C)n1.
What is the InChIKey of ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate?
The InChIKey is ABANEIZXIXLINC-SIKLNZKXSA-N. The full InChI is InChI=1S/C28H33N9O4/c1-5-40-28(39)41-19(3)37-33-25(32-34-37)24-23(17-31-35(24)4)20-10-12-21(13-11-20)27(38)36(22-9-7-14-29-16-22)26-18(2)8-6-15-30-26/h6,8,10-13,15,17,19,22,29H,5,7,9,14,16H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate?
ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate has a molecular weight of 559.63 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(1S)-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl] carbonate is sourced from PubChem (CID 86279365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).