but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one

C37H42N6O6 — CID 159884823

IUPACbut-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one
SMILESCC(C)n1c2c(c3ccccc31)C(=O)NCC2.Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C(C)C)C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H22N4O.C14H16N2O.C4H4O4/c1-12(2)23-16-7-5-4-6-14(16)18-17(23)8-9-22(19(18)24)10-15-13(3)20-11-21-15;1-9(2)16-11-6-4-3-5-10(11)13-12(16)7-8-15-14(13)17;5-3(6)1-2-4(7)8/h4-7,11-12H,8-10H2,1-3H3,(H,20,21);3-6,9H,7-8H2,1-2H3,(H,15,17);1-2H,(H,5,6)(H,7,8)
InChIKeyNTZNNIPBKXHCQZ-UHFFFAOYSA-N
MW666.78 g/mol
LogP5.67
Rot. Bonds6

About but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one

but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one (PubChem CID 159884823) has the molecular formula C37H42N6O6 and a molecular weight of 666.78 g/mol. Its IUPAC name is but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one
PubChem CID159884823
Molecular FormulaC37H42N6O6
Molecular Weight666.78 g/mol
Exact Mass666.32
IUPAC Namebut-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one
SMILESCC(C)n1c2c(c3ccccc31)C(=O)NCC2.Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C(C)C)C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H22N4O.C14H16N2O.C4H4O4/c1-12(2)23-16-7-5-4-6-14(16)18-17(23)8-9-22(19(18)24)10-15-13(3)20-11-21-15;1-9(2)16-11-6-4-3-5-10(11)13-12(16)7-8-15-14(13)17;5-3(6)1-2-4(7)8/h4-7,11-12H,8-10H2,1-3H3,(H,20,21);3-6,9H,7-8H2,1-2H3,(H,15,17);1-2H,(H,5,6)(H,7,8)
InChIKeyNTZNNIPBKXHCQZ-UHFFFAOYSA-N
XLogP5.67
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one
CID 15616350
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
CID 2099
but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one
CID 70089194
but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one
CID 70093245
but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide
CID 70045700
but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate
CID 70046275
but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-2,3-dihydro-1H-carbazol-4-one
CID 67885839
(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one
CID 70056235
(Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 14233908
but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one
CID 173364594
(12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
CID 70071226
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one
CID 67900118

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one?
The IUPAC name of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one (CID 159884823) is but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one.
What is the SMILES notation for but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one?
The canonical SMILES for but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one is CC(C)n1c2c(c3ccccc31)C(=O)NCC2.Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C(C)C)C1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one?
The InChIKey is NTZNNIPBKXHCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.C14H16N2O.C4H4O4/c1-12(2)23-16-7-5-4-6-14(16)18-17(23)8-9-22(19(18)24)10-15-13(3)20-11-21-15;1-9(2)16-11-6-4-3-5-10(11)13-12(16)7-8-15-14(13)17;5-3(6)1-2-4(7)8/h4-7,11-12H,8-10H2,1-3H3,(H,20,21);3-6,9H,7-8H2,1-2H3,(H,15,17);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one?
but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one has a molecular weight of 666.78 g/mol, XLogP of 5.67, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one is sourced from PubChem (CID 159884823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).