19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one

C29H32N4O2 — CID 155381411

IUPAC19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one
SMILESCN(C)CC1CCn2cc(c3ccccc32)C2=C(CNC2=O)c2cn(c3ccccc23)CCOC1
InChIInChI=1S/C29H32N4O2/c1-31(2)16-20-11-12-32-18-25(22-8-4-6-10-27(22)32)28-23(15-30-29(28)34)24-17-33(13-14-35-19-20)26-9-5-3-7-21(24)26/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,30,34)
InChIKeyZOCDILRZDUYPSR-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.23
Rot. Bonds2

About 19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one

19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one (PubChem CID 155381411) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one.

Molecular Properties

Compound Name19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one
PubChem CID155381411
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one
SMILESCN(C)CC1CCn2cc(c3ccccc32)C2=C(CNC2=O)c2cn(c3ccccc23)CCOC1
InChIInChI=1S/C29H32N4O2/c1-31(2)16-20-11-12-32-18-25(22-8-4-6-10-27(22)32)28-23(15-30-29(28)34)24-17-33(13-14-35-19-20)26-9-5-3-7-21(24)26/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,30,34)
InChIKeyZOCDILRZDUYPSR-UHFFFAOYSA-N
XLogP4.23
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one with MolForge

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Related Compounds

17-oxa-4,14,20-triazahexacyclo[18.6.1.17,14.02,6.08,13.021,26]octacosa-1(27),2(6),7(28),8,10,12,21,23,25-nonaene-3,5-dione
CID 10982189
17,20-dioxa-4,14,23-triazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8,10,12,24,26,28-nonaene-3,5-dione
CID 10275064
(18R)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;(18S)-18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;methanesulfonic acid
CID 161221252
(18R)-18-(2-methylpropyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
CID 171137716
23-methyl-17,20-dioxa-4,14,23,27-tetrazahexacyclo[25.6.1.17,14.02,6.08,13.028,33]pentatriaconta-1(34),2(6),7(35),8,10,12,28,30,32-nonaene-3,5-dione
CID 10207822
3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide
CID 71572416
(1E,18R,23Z,25Z)-18-[(dimethylamino)methyl]-22-methyl-17-oxa-4,14,21-triazapentacyclo[19.6.1.17,14.02,6.08,13]nonacosa-1(28),2(6),7(29),8,10,12,23,25-octaene-3,5-dione
CID 70892305
3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5311363
3-[(8R)-8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 26369070
4-(1-methylindol-3-yl)-3-phenyl-1,2-dihydropyrrol-5-one
CID 134136349
(2R,6S,20S)-20-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),7(29),8,10,12,22,24,26-octaene-3,5-dione
CID 124507298
23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
CID 58021830

Frequently Asked Questions

What is the IUPAC name of 19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one?
The IUPAC name of 19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one (CID 155381411) is 19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one.
What is the SMILES notation for 19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one?
The canonical SMILES for 19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one is CN(C)CC1CCn2cc(c3ccccc32)C2=C(CNC2=O)c2cn(c3ccccc23)CCOC1.
What is the InChIKey of 19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one?
The InChIKey is ZOCDILRZDUYPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-31(2)16-20-11-12-32-18-25(22-8-4-6-10-27(22)32)28-23(15-30-29(28)34)24-17-33(13-14-35-19-20)26-9-5-3-7-21(24)26/h3-10,17-18,20H,11-16,19H2,1-2H3,(H,30,34).
What are the key properties of 19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one?
19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one has a molecular weight of 468.60 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(dimethylamino)methyl]-17-oxa-4,14,22-triazahexacyclo[20.6.1.17,14.02,6.08,13.023,28]triaconta-1(29),2(6),7(30),8,10,12,23,25,27-nonaen-3-one is sourced from PubChem (CID 155381411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).