1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

C50H50ClN12O5+ — CID 118869483

IUPAC1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
SMILESCOc1ncc(Cl)cc1-c1cc(N2CCOCC2)nc2c(-c3ccn[nH]3)nccc12.Cc1ccc2c(c1)C=C(c1cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc13)[N+]2(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H30N6O3.C21H19ClN6O2/c1-18-5-6-23-19(15-18)16-24(35(23,28(36)37)29(2,3)4)21-17-25(34-11-13-38-14-12-34)32-26-20(21)7-9-30-27(26)22-8-10-31-33-22;1-29-21-16(10-13(22)12-24-21)15-11-18(28-6-8-30-9-7-28)26-19-14(15)2-4-23-20(19)17-3-5-25-27-17/h5-10,15-17H,11-14H2,1-4H3,(H-,30,31,33,36,37);2-5,10-12H,6-9H2,1H3,(H,25,27)/p+1
InChIKeyAEDPAWMUYQSOCP-UHFFFAOYSA-O
MW934.48 g/mol
LogP9.04
Rot. Bonds7

About 1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine (PubChem CID 118869483) has the molecular formula C50H50ClN12O5+ and a molecular weight of 934.48 g/mol. Its IUPAC name is 1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine.

Molecular Properties

Compound Name1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
PubChem CID118869483
Molecular FormulaC50H50ClN12O5+
Molecular Weight934.48 g/mol
Exact Mass933.37
IUPAC Name1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
SMILESCOc1ncc(Cl)cc1-c1cc(N2CCOCC2)nc2c(-c3ccn[nH]3)nccc12.Cc1ccc2c(c1)C=C(c1cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc13)[N+]2(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H30N6O3.C21H19ClN6O2/c1-18-5-6-23-19(15-18)16-24(35(23,28(36)37)29(2,3)4)21-17-25(34-11-13-38-14-12-34)32-26-20(21)7-9-30-27(26)22-8-10-31-33-22;1-29-21-16(10-13(22)12-24-21)15-11-18(28-6-8-30-9-7-28)26-19-14(15)2-4-23-20(19)17-3-5-25-27-17/h5-10,15-17H,11-14H2,1-4H3,(H-,30,31,33,36,37);2-5,10-12H,6-9H2,1H3,(H,25,27)/p+1
InChIKeyAEDPAWMUYQSOCP-UHFFFAOYSA-O
XLogP9.04
TPSA193.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.48
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The IUPAC name of 1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine (CID 118869483) is 1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine.
What is the SMILES notation for 1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The canonical SMILES for 1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine is COc1ncc(Cl)cc1-c1cc(N2CCOCC2)nc2c(-c3ccn[nH]3)nccc12.Cc1ccc2c(c1)C=C(c1cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc13)[N+]2(C(=O)O)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The InChIKey is AEDPAWMUYQSOCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N6O3.C21H19ClN6O2/c1-18-5-6-23-19(15-18)16-24(35(23,28(36)37)29(2,3)4)21-17-25(34-11-13-38-14-12-34)32-26-20(21)7-9-30-27(26)22-8-10-31-33-22;1-29-21-16(10-13(22)12-24-21)15-11-18(28-6-8-30-9-7-28)26-19-14(15)2-4-23-20(19)17-3-5-25-27-17/h5-10,15-17H,11-14H2,1-4H3,(H-,30,31,33,36,37);2-5,10-12H,6-9H2,1H3,(H,25,27)/p+1.
What are the key properties of 1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine has a molecular weight of 934.48 g/mol, XLogP of 9.04, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indol-1-ium-1-carboxylic acid;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine is sourced from PubChem (CID 118869483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).