(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate

About (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate

(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate (PubChem CID 123703526) has the molecular formula C45H60ClN7O10 and a molecular weight of 894.47 g/mol. Its IUPAC name is (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate.

Molecular Properties

Compound Name	(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate
PubChem CID	123703526
Molecular Formula	C45H60ClN7O10
Molecular Weight	894.47 g/mol
Exact Mass	893.41
IUPAC Name	(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate
SMILES	CNN(C)Cc1cc2cccnc2n1CCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C
InChI	InChI=1S/C45H60ClN7O10/c1-26-13-11-15-35(60-10)45(58)24-34(61-43(57)49-45)27(2)40-44(4,63-40)36(23-38(55)52(8)32-20-29(19-26)21-33(59-9)39(32)46)62-42(56)28(3)51(7)37(54)16-18-53-31(25-50(6)47-5)22-30-14-12-17-48-41(30)53/h11-15,17,20-22,27-28,34-36,40,47,58H,16,18-19,23-25H2,1-10H3,(H,49,57)
InChIKey	QWGVNAVPQWIQRO-UHFFFAOYSA-N
XLogP	4.52
TPSA	189.56 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	11
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.47
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate?

The IUPAC name of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate (CID 123703526) is (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate.

What is the SMILES notation for (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate?

The canonical SMILES for (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate is CNN(C)Cc1cc2cccnc2n1CCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C.

What is the InChIKey of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate?

The InChIKey is QWGVNAVPQWIQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60ClN7O10/c1-26-13-11-15-35(60-10)45(58)24-34(61-43(57)49-45)27(2)40-44(4,63-40)36(23-38(55)52(8)32-20-29(19-26)21-33(59-9)39(32)46)62-42(56)28(3)51(7)37(54)16-18-53-31(25-50(6)47-5)22-30-14-12-17-48-41(30)53/h11-15,17,20-22,27-28,34-36,40,47,58H,16,18-19,23-25H2,1-10H3,(H,49,57).

What are the key properties of (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate?

Where does this data come from?

All data for (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[methyl-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]amino]propanoate is sourced from PubChem (CID 123703526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).