23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

C27H28N4O3 — CID 5327857

IUPAC23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5n(CC(O)CN(C)C)c4c1n2C)CNC3=O
InChIInChI=1S/C27H28N4O3/c1-29(2)13-15(32)14-31-21-8-6-5-7-17(21)22-19-12-28-27(33)24(19)23-18-11-16(34-4)9-10-20(18)30(3)25(23)26(22)31/h5-11,15,32H,12-14H2,1-4H3,(H,28,33)
InChIKeyJDXVWYHQOPZQNB-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.61
Rot. Bonds5

About 23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one (PubChem CID 5327857) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one.

Molecular Properties

Compound Name23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
PubChem CID5327857
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5n(CC(O)CN(C)C)c4c1n2C)CNC3=O
InChIInChI=1S/C27H28N4O3/c1-29(2)13-15(32)14-31-21-8-6-5-7-17(21)22-19-12-28-27(33)24(19)23-18-11-16(34-4)9-10-20(18)30(3)25(23)26(22)31/h5-11,15,32H,12-14H2,1-4H3,(H,28,33)
InChIKeyJDXVWYHQOPZQNB-UHFFFAOYSA-N
XLogP3.61
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
The IUPAC name of 23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one (CID 5327857) is 23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one.
What is the SMILES notation for 23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
The canonical SMILES for 23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one is COc1ccc2c(c1)c1c3c(c4c5ccccc5n(CC(O)CN(C)C)c4c1n2C)CNC3=O.
What is the InChIKey of 23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
The InChIKey is JDXVWYHQOPZQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-29(2)13-15(32)14-31-21-8-6-5-7-17(21)22-19-12-28-27(33)24(19)23-18-11-16(34-4)9-10-20(18)30(3)25(23)26(22)31/h5-11,15,32H,12-14H2,1-4H3,(H,28,33).
What are the key properties of 23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one has a molecular weight of 456.55 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one is sourced from PubChem (CID 5327857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).