N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

C26H25N2O2PS — CID 46216990

IUPACN-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
SMILESCN(C[C@@H]1CCCN1)P1(=S)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C26H25N2O2PS/c1-28(17-20-9-6-16-27-20)31(32)29-23-14-12-18-7-2-4-10-21(18)25(23)26-22-11-5-3-8-19(22)13-15-24(26)30-31/h2-5,7-8,10-15,20,27H,6,9,16-17H2,1H3/t20-/m0/s1
InChIKeyNMMAOOKRMOQHPH-FQEVSTJZSA-N
MW460.54 g/mol
LogP6.34
Rot. Bonds3

About N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (PubChem CID 46216990) has the molecular formula C26H25N2O2PS and a molecular weight of 460.54 g/mol. Its IUPAC name is N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

Molecular Properties

Compound NameN-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
PubChem CID46216990
Molecular FormulaC26H25N2O2PS
Molecular Weight460.54 g/mol
Exact Mass460.14
IUPAC NameN-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
SMILESCN(C[C@@H]1CCCN1)P1(=S)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C26H25N2O2PS/c1-28(17-20-9-6-16-27-20)31(32)29-23-14-12-18-7-2-4-10-21(18)25(23)26-22-11-5-3-8-19(22)13-15-24(26)30-31/h2-5,7-8,10-15,20,27H,6,9,16-17H2,1H3/t20-/m0/s1
InChIKeyNMMAOOKRMOQHPH-FQEVSTJZSA-N
XLogP6.34
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine with MolForge

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Related Compounds

N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid
CID 46217142
13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid
CID 46217089
N-(isoquinolin-4-ylmethyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106602512
1-[[methyl(piperidin-2-ylmethyl)amino]methyl]naphthalen-2-ol
CID 106622937
N-(naphthalen-1-ylmethyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603263
1-methyl-3-naphthalen-1-yl-1-(pyrrolidin-2-ylmethyl)urea
CID 106613136
N-methyl-N-[(1-methylindol-3-yl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 106602546
N-methyl-1,1-diphenyl-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106602654
N-phenyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 69019447
N-propyl-N-(pyrrolidin-2-ylmethyl)isoquinolin-1-amine
CID 106619613
N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyridin-3-amine
CID 10750245
N,2-dimethyl-1-phenyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106602398

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The IUPAC name of N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (CID 46216990) is N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.
What is the SMILES notation for N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The canonical SMILES for N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is CN(C[C@@H]1CCCN1)P1(=S)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.
What is the InChIKey of N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The InChIKey is NMMAOOKRMOQHPH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25N2O2PS/c1-28(17-20-9-6-16-27-20)31(32)29-23-14-12-18-7-2-4-10-21(18)25(23)26-22-11-5-3-8-19(22)13-15-24(26)30-31/h2-5,7-8,10-15,20,27H,6,9,16-17H2,1H3/t20-/m0/s1.
What are the key properties of N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine has a molecular weight of 460.54 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is sourced from PubChem (CID 46216990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).