[8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen

C27H38N4O5 — CID 145094691

IUPAC[8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N(C)CC4COCCO4)cc32)OC1.[H][H]
InChIInChI=1S/C27H36N4O5.H2/c1-18(2)36-21-7-9-25(35-17-21)27(32)31-14-19-5-4-10-28-26(19)29-23-8-6-20(13-24(23)31)30(3)15-22-16-33-11-12-34-22;/h4-6,8,10,13,18,21-22,25H,7,9,11-12,14-17H2,1-3H3,(H,28,29);1H/t21-,22?,25+;/m0./s1
InChIKeyRMJUNQZGOXIZRO-SAXUBJRESA-N
MW498.62 g/mol
LogP3.74
Rot. Bonds6

About [8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen

[8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen (PubChem CID 145094691) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is [8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Name[8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen
PubChem CID145094691
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name[8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N(C)CC4COCCO4)cc32)OC1.[H][H]
InChIInChI=1S/C27H36N4O5.H2/c1-18(2)36-21-7-9-25(35-17-21)27(32)31-14-19-5-4-10-28-26(19)29-23-8-6-20(13-24(23)31)30(3)15-22-16-33-11-12-34-22;/h4-6,8,10,13,18,21-22,25H,7,9,11-12,14-17H2,1-3H3,(H,28,29);1H/t21-,22?,25+;/m0./s1
InChIKeyRMJUNQZGOXIZRO-SAXUBJRESA-N
XLogP3.74
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen?
The IUPAC name of [8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen (CID 145094691) is [8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen.
What is the SMILES notation for [8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen?
The canonical SMILES for [8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen is CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N(C)CC4COCCO4)cc32)OC1.[H][H].
What is the InChIKey of [8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen?
The InChIKey is RMJUNQZGOXIZRO-SAXUBJRESA-N. The full InChI is InChI=1S/C27H36N4O5.H2/c1-18(2)36-21-7-9-25(35-17-21)27(32)31-14-19-5-4-10-28-26(19)29-23-8-6-20(13-24(23)31)30(3)15-22-16-33-11-12-34-22;/h4-6,8,10,13,18,21-22,25H,7,9,11-12,14-17H2,1-3H3,(H,28,29);1H/t21-,22?,25+;/m0./s1.
What are the key properties of [8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen?
[8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen has a molecular weight of 498.62 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen is sourced from PubChem (CID 145094691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).