tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate

C30H33N5O3 — CID 134481462

IUPACtert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOCC#Cc2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)CC1
InChIInChI=1S/C30H33N5O3/c1-30(2,3)38-29(36)35-14-12-34(13-15-35)16-18-37-17-4-5-24-8-6-23(20-32-24)22-7-9-25-26-21-31-11-10-27(26)33-28(25)19-22/h6-11,19-21,33H,12-18H2,1-3H3
InChIKeyYURISWDOIYYOLB-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate (PubChem CID 134481462) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate
PubChem CID134481462
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Nametert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOCC#Cc2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)CC1
InChIInChI=1S/C30H33N5O3/c1-30(2,3)38-29(36)35-14-12-34(13-15-35)16-18-37-17-4-5-24-8-6-23(20-32-24)22-7-9-25-26-21-31-11-10-27(26)33-28(25)19-22/h6-11,19-21,33H,12-18H2,1-3H3
InChIKeyYURISWDOIYYOLB-UHFFFAOYSA-N
XLogP4.70
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate (CID 134481462) is tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOCC#Cc2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is YURISWDOIYYOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-30(2,3)38-29(36)35-14-12-34(13-15-35)16-18-37-17-4-5-24-8-6-23(20-32-24)22-7-9-25-26-21-31-11-10-27(26)33-28(25)19-22/h6-11,19-21,33H,12-18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]prop-2-ynoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 134481462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).