tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate

C27H35N7O3 — CID 153319017

IUPACtert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)c1c2c(nn1C)COc1cnc(Cc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc1-2
InChIInChI=1S/C27H35N7O3/c1-17(2)25-23-20(31-32(25)6)16-36-21-15-29-22(30-24(21)23)13-18-7-8-19(14-28-18)33-9-11-34(12-10-33)26(35)37-27(3,4)5/h7-8,14-15,17H,9-13,16H2,1-6H3
InChIKeyAJTPRNRPYKRQEH-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 153319017) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID153319017
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Nametert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)c1c2c(nn1C)COc1cnc(Cc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc1-2
InChIInChI=1S/C27H35N7O3/c1-17(2)25-23-20(31-32(25)6)16-36-21-15-29-22(30-24(21)23)13-18-7-8-19(14-28-18)33-9-11-34(12-10-33)26(35)37-27(3,4)5/h7-8,14-15,17H,9-13,16H2,1-6H3
InChIKeyAJTPRNRPYKRQEH-UHFFFAOYSA-N
XLogP3.94
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate (CID 153319017) is tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)c1c2c(nn1C)COc1cnc(Cc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc1-2.
What is the InChIKey of tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is AJTPRNRPYKRQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-17(2)25-23-20(31-32(25)6)16-36-21-15-29-22(30-24(21)23)13-18-7-8-19(14-28-18)33-9-11-34(12-10-33)26(35)37-27(3,4)5/h7-8,14-15,17H,9-13,16H2,1-6H3.
What are the key properties of tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 153319017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).