tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate

C30H40N4O5 — CID 121389576

IUPACtert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(C4CCN(C(=O)OC(C)(C)C)C4)cc32)OC1
InChIInChI=1S/C30H40N4O5/c1-19(2)38-23-9-11-26(37-18-23)28(35)34-17-22-7-6-13-31-27(22)32-24-10-8-20(15-25(24)34)21-12-14-33(16-21)29(36)39-30(3,4)5/h6-8,10,13,15,19,21,23,26H,9,11-12,14,16-18H2,1-5H3,(H,31,32)/t21?,23-,26+/m0/s1
InChIKeyAUXMQHUIOFHGKS-ITHYLLKYSA-N
MW536.67 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate (PubChem CID 121389576) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate
PubChem CID121389576
Molecular FormulaC30H40N4O5
Molecular Weight536.67 g/mol
Exact Mass536.30
IUPAC Nametert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(C4CCN(C(=O)OC(C)(C)C)C4)cc32)OC1
InChIInChI=1S/C30H40N4O5/c1-19(2)38-23-9-11-26(37-18-23)28(35)34-17-22-7-6-13-31-27(22)32-24-10-8-20(15-25(24)34)21-12-14-33(16-21)29(36)39-30(3,4)5/h6-8,10,13,15,19,21,23,26H,9,11-12,14,16-18H2,1-5H3,(H,31,32)/t21?,23-,26+/m0/s1
InChIKeyAUXMQHUIOFHGKS-ITHYLLKYSA-N
XLogP5.37
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate (CID 121389576) is tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate is CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(C4CCN(C(=O)OC(C)(C)C)C4)cc32)OC1.
What is the InChIKey of tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate?
The InChIKey is AUXMQHUIOFHGKS-ITHYLLKYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-19(2)38-23-9-11-26(37-18-23)28(35)34-17-22-7-6-13-31-27(22)32-24-10-8-20(15-25(24)34)21-12-14-33(16-21)29(36)39-30(3,4)5/h6-8,10,13,15,19,21,23,26H,9,11-12,14,16-18H2,1-5H3,(H,31,32)/t21?,23-,26+/m0/s1.
What are the key properties of tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121389576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).