tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate

C25H31N7O4 — CID 164854667

IUPACtert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C25H31N7O4/c1-5-35-16-10-17(22-18-12-27-29-23(18)30-32(22)13-16)15-6-7-21(26-11-15)31-9-8-19(20(33)14-31)28-24(34)36-25(2,3)4/h6-7,10-13,19-20,33H,5,8-9,14H2,1-4H3,(H,28,34)(H,29,30)/t19-,20-/m0/s1
InChIKeyOTYQHTKXCUUPLB-PMACEKPBSA-N
MW493.57 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate

tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate (PubChem CID 164854667) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate
PubChem CID164854667
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Nametert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C25H31N7O4/c1-5-35-16-10-17(22-18-12-27-29-23(18)30-32(22)13-16)15-6-7-21(26-11-15)31-9-8-19(20(33)14-31)28-24(34)36-25(2,3)4/h6-7,10-13,19-20,33H,5,8-9,14H2,1-4H3,(H,28,34)(H,29,30)/t19-,20-/m0/s1
InChIKeyOTYQHTKXCUUPLB-PMACEKPBSA-N
XLogP3.14
TPSA129.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate with MolForge

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Related Compounds

N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide
CID 171593161
2-chloro-N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluorobenzamide
CID 171593185
2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide
CID 170429947
(3R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]pyrrolidin-3-amine
CID 170450847
10-ethoxy-12-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
CID 175757302
N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide
CID 164854618
12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid
CID 170429911
3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 164854697
(3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol
CID 164854592
(1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine
CID 170450800
4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride
CID 170430039
[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 134496805

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate (CID 164854667) is tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate is CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C3)nc2)c2c3cn[nH]c3nn2c1.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate?
The InChIKey is OTYQHTKXCUUPLB-PMACEKPBSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-5-35-16-10-17(22-18-12-27-29-23(18)30-32(22)13-16)15-6-7-21(26-11-15)31-9-8-19(20(33)14-31)28-24(34)36-25(2,3)4/h6-7,10-13,19-20,33H,5,8-9,14H2,1-4H3,(H,28,34)(H,29,30)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate?
tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate has a molecular weight of 493.57 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate is sourced from PubChem (CID 164854667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).