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

C28H33N9O4 — CID 86279366

IUPACethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate
SMILESCCOC(=O)OC(C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3C)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C28H33N9O4/c1-5-40-28(39)41-19(3)37-26(32-33-34-37)24-23(17-31-35(24)4)20-10-12-21(13-11-20)27(38)36(22-9-7-14-29-16-22)25-18(2)8-6-15-30-25/h6,8,10-13,15,17,19,22,29H,5,7,9,14,16H2,1-4H3/t19?,22-/m1/s1
InChIKeyMZJFNQDQCICKHO-AVKWCDSFSA-N
MW559.63 g/mol
LogP3.53
Rot. Bonds8

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

ethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate (PubChem CID 86279366) has the molecular formula C28H33N9O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is ethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate.

Molecular Properties

Compound Nameethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate
PubChem CID86279366
Molecular FormulaC28H33N9O4
Molecular Weight559.63 g/mol
Exact Mass559.27
IUPAC Nameethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate
SMILESCCOC(=O)OC(C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3C)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C28H33N9O4/c1-5-40-28(39)41-19(3)37-26(32-33-34-37)24-23(17-31-35(24)4)20-10-12-21(13-11-20)27(38)36(22-9-7-14-29-16-22)25-18(2)8-6-15-30-25/h6,8,10-13,15,17,19,22,29H,5,7,9,14,16H2,1-4H3/t19?,22-/m1/s1
InChIKeyMZJFNQDQCICKHO-AVKWCDSFSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate?
The IUPAC name of ethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate (CID 86279366) is ethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate.
What is the SMILES notation for ethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate?
The canonical SMILES for ethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate is CCOC(=O)OC(C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3C)[C@@H]3CCCNC3)cc2)cnn1C.
What is the InChIKey of ethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate?
The InChIKey is MZJFNQDQCICKHO-AVKWCDSFSA-N. The full InChI is InChI=1S/C28H33N9O4/c1-5-40-28(39)41-19(3)37-26(32-33-34-37)24-23(17-31-35(24)4)20-10-12-21(13-11-20)27(38)36(22-9-7-14-29-16-22)25-18(2)8-6-15-30-25/h6,8,10-13,15,17,19,22,29H,5,7,9,14,16H2,1-4H3/t19?,22-/m1/s1.
What are the key properties of ethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate?
ethyl 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-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 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-1-yl]ethyl carbonate is sourced from PubChem (CID 86279366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).